(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one

C19H30O3 — CID 163107922

IUPAC(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one
SMILESC/C1=C\C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC(=O)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C19H30O3/c1-12(2)19(21)9-8-17(4)7-6-13(3)10-16-18(5,22-16)15(20)11-14(17)19/h6,12,14,16,21H,7-11H2,1-5H3/b13-6+/t14-,16+,17+,18-,19-/m0/s1
InChIKeyCMWRFNOOSGGSGM-PSICOIMESA-N
MW306.45 g/mol
LogP3.65
Rot. Bonds1

About (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one

(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one (PubChem CID 163107922) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one.

Molecular Properties

Compound Name(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one
PubChem CID163107922
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one
SMILESC/C1=C\C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC(=O)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C19H30O3/c1-12(2)19(21)9-8-17(4)7-6-13(3)10-16-18(5,22-16)15(20)11-14(17)19/h6,12,14,16,21H,7-11H2,1-5H3/b13-6+/t14-,16+,17+,18-,19-/m0/s1
InChIKeyCMWRFNOOSGGSGM-PSICOIMESA-N
XLogP3.65
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one with MolForge

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Related Compounds

(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
CID 23425776
3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
CID 74052674
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate
CID 162915261
[(3R,3aR,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 7020449
(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
CID 162888285
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-aminobenzoate
CID 25154876
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162848348
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11811741
3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
CID 72751066
(1S,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 70165116
(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
CID 162817009
(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one
CID 163090589

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one?
The IUPAC name of (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one (CID 163107922) is (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one.
What is the SMILES notation for (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one?
The canonical SMILES for (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one is C/C1=C\C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC(=O)[C@]2(C)O[C@@H]2C1.
What is the InChIKey of (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one?
The InChIKey is CMWRFNOOSGGSGM-PSICOIMESA-N. The full InChI is InChI=1S/C19H30O3/c1-12(2)19(21)9-8-17(4)7-6-13(3)10-16-18(5,22-16)15(20)11-14(17)19/h6,12,14,16,21H,7-11H2,1-5H3/b13-6+/t14-,16+,17+,18-,19-/m0/s1.
What are the key properties of (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one?
(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one has a molecular weight of 306.45 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one is sourced from PubChem (CID 163107922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).