(1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one

C21H32O4 — CID 155206934

IUPAC(1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
SMILESC=CC(=C)[C@@H]1C[C@@H](O)[C@]2(C)C(C)CC[C@]3(C[C@H](OC)C(=O)[C@]32O)[C@H]1C
InChIInChI=1S/C21H32O4/c1-7-12(2)15-10-17(22)19(5)13(3)8-9-20(14(15)4)11-16(25-6)18(23)21(19,20)24/h7,13-17,22,24H,1-2,8-11H2,3-6H3/t13?,14-,15-,16-,17+,19-,20-,21+/m0/s1
InChIKeyNAZMOAZHWROHBX-WFCMGLQRSA-N
MW348.48 g/mol
LogP2.89
Rot. Bonds3

About (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one

(1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one (PubChem CID 155206934) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one.

Molecular Properties

Compound Name(1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
PubChem CID155206934
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
SMILESC=CC(=C)[C@@H]1C[C@@H](O)[C@]2(C)C(C)CC[C@]3(C[C@H](OC)C(=O)[C@]32O)[C@H]1C
InChIInChI=1S/C21H32O4/c1-7-12(2)15-10-17(22)19(5)13(3)8-9-20(14(15)4)11-16(25-6)18(23)21(19,20)24/h7,13-17,22,24H,1-2,8-11H2,3-6H3/t13?,14-,15-,16-,17+,19-,20-,21+/m0/s1
InChIKeyNAZMOAZHWROHBX-WFCMGLQRSA-N
XLogP2.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one 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

acetic acid;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphane;6-[(1S,3S,5S,6S,7R,9R,10S,13R)-5,7-dihydroxy-3-methoxy-6,10,13-trimethyl-4-oxo-9-tricyclo[4.4.3.01,5]tridecanyl]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-5-hydroxy-3-methoxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] acetate
CID 165059226
(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045
(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)-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,3S,5R,6R,7R,9R,10S)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3-methoxy-5,6,10,13-tetramethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2,2-dichloroacetate
CID 155207156
[(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate
CID 102338404
[(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
4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 123677066
(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158394538
2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid
CID 172809647
[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-fluoroacetate
CID 164710689
(1S,2S,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676433

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one?
The IUPAC name of (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one (CID 155206934) is (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one.
What is the SMILES notation for (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one?
The canonical SMILES for (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one is C=CC(=C)[C@@H]1C[C@@H](O)[C@]2(C)C(C)CC[C@]3(C[C@H](OC)C(=O)[C@]32O)[C@H]1C.
What is the InChIKey of (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one?
The InChIKey is NAZMOAZHWROHBX-WFCMGLQRSA-N. The full InChI is InChI=1S/C21H32O4/c1-7-12(2)15-10-17(22)19(5)13(3)8-9-20(14(15)4)11-16(25-6)18(23)21(19,20)24/h7,13-17,22,24H,1-2,8-11H2,3-6H3/t13?,14-,15-,16-,17+,19-,20-,21+/m0/s1.
What are the key properties of (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one?
(1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one has a molecular weight of 348.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one is sourced from PubChem (CID 155206934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).