[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane

C45H71Cl2O5P3 — CID 165073994

IUPAC[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane
SMILESC=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CC=C(C)[C@H]32)[C@H]1C.C=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C.P.PP
InChIInChI=1S/C23H33ClO2.C22H31ClO3.H4P2.H3P/c1-7-14(2)18-12-19(26-20(25)13-24)22(6)16(4)9-11-23(17(18)5)10-8-15(3)21(22)23;1-6-13(2)16-11-18(26-19(25)12-23)21(5)14(3)7-9-22(15(16)4)10-8-17(24)20(21)22;1-2;/h7-8,16-19,21H,1-2,9-13H2,3-6H3;6,14-16,18,20H,1-2,7-12H2,3-5H3;1-2H2;1H3/t16-,17+,18+,19-,21+,22+,23-;14-,15+,16+,18-,20+,21+,22+;;/m11../s1
InChIKeyTZQFZCJIIYAJPJ-DCCCTIFJSA-N
MW855.89 g/mol
LogP11.57
Rot. Bonds8

About [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane

[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane (PubChem CID 165073994) has the molecular formula C45H71Cl2O5P3 and a molecular weight of 855.89 g/mol. Its IUPAC name is [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane.

Molecular Properties

Compound Name[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane
PubChem CID165073994
Molecular FormulaC45H71Cl2O5P3
Molecular Weight855.89 g/mol
Exact Mass854.39
IUPAC Name[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane
SMILESC=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CC=C(C)[C@H]32)[C@H]1C.C=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C.P.PP
InChIInChI=1S/C23H33ClO2.C22H31ClO3.H4P2.H3P/c1-7-14(2)18-12-19(26-20(25)13-24)22(6)16(4)9-11-23(17(18)5)10-8-15(3)21(22)23;1-6-13(2)16-11-18(26-19(25)12-23)21(5)14(3)7-9-22(15(16)4)10-8-17(24)20(21)22;1-2;/h7-8,16-19,21H,1-2,9-13H2,3-6H3;6,14-16,18,20H,1-2,7-12H2,3-5H3;1-2H2;1H3/t16-,17+,18+,19-,21+,22+,23-;14-,15+,16+,18-,20+,21+,22+;;/m11../s1
InChIKeyTZQFZCJIIYAJPJ-DCCCTIFJSA-N
XLogP11.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.89
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate
CID 155207137
(1S,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-(3-chloroprop-1-en-2-yloxy)-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
CID 155207162
[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane
CID 165085624
ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate
CID 142558023
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
[(1R,2S,3R,4R,6S,7S,8S,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 124936064
sodium;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate;2-fluoroacetate
CID 164994033
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-hydroxy-5-methylcyclohexyl)sulfanylacetate
CID 163530704

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane?
The IUPAC name of [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane (CID 165073994) is [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane.
What is the SMILES notation for [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane?
The canonical SMILES for [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane is C=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CC=C(C)[C@H]32)[C@H]1C.C=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C.P.PP.
What is the InChIKey of [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane?
The InChIKey is TZQFZCJIIYAJPJ-DCCCTIFJSA-N. The full InChI is InChI=1S/C23H33ClO2.C22H31ClO3.H4P2.H3P/c1-7-14(2)18-12-19(26-20(25)13-24)22(6)16(4)9-11-23(17(18)5)10-8-15(3)21(22)23;1-6-13(2)16-11-18(26-19(25)12-23)21(5)14(3)7-9-22(15(16)4)10-8-17(24)20(21)22;1-2;/h7-8,16-19,21H,1-2,9-13H2,3-6H3;6,14-16,18,20H,1-2,7-12H2,3-5H3;1-2H2;1H3/t16-,17+,18+,19-,21+,22+,23-;14-,15+,16+,18-,20+,21+,22+;;/m11../s1.
What are the key properties of [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane?
[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane has a molecular weight of 855.89 g/mol, XLogP of 11.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane is sourced from PubChem (CID 165073994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).