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

C20H30O2 — CID 155708812

IUPAC(1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-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(CCC(=O)[C@H]32)[C@H]1C
InChIInChI=1S/C20H30O2/c1-6-12(2)15-11-17(22)19(5)13(3)7-9-20(14(15)4)10-8-16(21)18(19)20/h6,13-15,17-18,22H,1-2,7-11H2,3-5H3/t13?,14-,15-,17+,18-,19-,20-/m0/s1
InChIKeyDHZXHCUVLWNDMX-WJVKSENSSA-N
MW302.46 g/mol
LogP4.15
Rot. Bonds2

About (1S,5R,6R,7R,9R,10S)-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)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one (PubChem CID 155708812) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one.

Molecular Properties

Compound Name(1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
PubChem CID155708812
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-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(CCC(=O)[C@H]32)[C@H]1C
InChIInChI=1S/C20H30O2/c1-6-12(2)15-11-17(22)19(5)13(3)7-9-20(14(15)4)10-8-16(21)18(19)20/h6,13-15,17-18,22H,1-2,7-11H2,3-5H3/t13?,14-,15-,17+,18-,19-,20-/m0/s1
InChIKeyDHZXHCUVLWNDMX-WJVKSENSSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(1S,2R,6R,11S,12S,15S,16S)-6-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone
CID 46837205
1-[(1S,2R,5R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone
CID 46837325
(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione
CID 166636329
20R-Hydroxypregna-4,6-Diene-3,12-Dione
CID 16104854
Mutilin
CID 66860774
1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone
CID 46837206
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
CID 166626168
(1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione
CID 166635292
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10472702
(1R,3R,9S,10S,11R,14R)-9-hydroxy-5,5,10,15-tetramethyltetracyclo[12.2.1.01,11.03,10]heptadec-15-en-4-one
CID 155539353
(1S,3R,8R,11S,12S,15R,16R)-15-[(5S)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163016450
(1S,3R,8R,11S,12S,15R,16R)-15-[(5R)-5-hydroxy-6-methylhept-1-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163016451

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one?
The IUPAC name of (1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one (CID 155708812) is (1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one.
What is the SMILES notation for (1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one?
The canonical SMILES for (1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-hydroxy-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(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-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one?
The InChIKey is DHZXHCUVLWNDMX-WJVKSENSSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-12(2)15-11-17(22)19(5)13(3)7-9-20(14(15)4)10-8-16(21)18(19)20/h6,13-15,17-18,22H,1-2,7-11H2,3-5H3/t13?,14-,15-,17+,18-,19-,20-/m0/s1.
What are the key properties of (1S,5R,6R,7R,9R,10S)-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)-9-buta-1,3-dien-2-yl-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one has a molecular weight of 302.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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-7-hydroxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one is sourced from PubChem (CID 155708812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).