[(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

C22H31ClO3 — CID 155207137

IUPAC[(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
SMILESC=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C
InChIInChI=1S/C22H31ClO3/c1-6-13(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/h6,14-16,18,20H,1-2,7-12H2,3-5H3/t14?,15-,16-,18+,20-,21-,22-/m0/s1
InChIKeySPAPVAVCMBFTSI-JMJXJLMLSA-N
MW378.94 g/mol
LogP4.94
Rot. Bonds4

About [(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

[(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 (PubChem CID 155207137) has the molecular formula C22H31ClO3 and a molecular weight of 378.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155207137
Molecular FormulaC22H31ClO3
Molecular Weight378.94 g/mol
Exact Mass378.20
IUPAC Name[(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
SMILESC=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C
InChIInChI=1S/C22H31ClO3/c1-6-13(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/h6,14-16,18,20H,1-2,7-12H2,3-5H3/t14?,15-,16-,18+,20-,21-,22-/m0/s1
InChIKeySPAPVAVCMBFTSI-JMJXJLMLSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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-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
[(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
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
[(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
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is SPAPVAVCMBFTSI-JMJXJLMLSA-N. The full InChI is InChI=1S/C22H31ClO3/c1-6-13(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/h6,14-16,18,20H,1-2,7-12H2,3-5H3/t14?,15-,16-,18+,20-,21-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.94 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155207137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).