[(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate

C22H32O4 — CID 162817627

IUPAC[(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate
SMILESCC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@H]2CC=C(C)[C@@H]3CC(=O)C(C)=C3C[C@]12C
InChIInChI=1S/C22H32O4/c1-12(2)22(25)11-20(26-15(5)23)21(6)10-17-14(4)18(24)9-16(17)13(3)7-8-19(21)22/h7,12,16,19-20,25H,8-11H2,1-6H3/t16-,19-,20-,21-,22+/m0/s1
InChIKeyYDMMAWOPEAEISR-ADNIJMRFSA-N
MW360.49 g/mol
LogP3.98
Rot. Bonds2

About [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate

[(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate (PubChem CID 162817627) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate.

Molecular Properties

Compound Name[(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate
PubChem CID162817627
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate
SMILESCC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@H]2CC=C(C)[C@@H]3CC(=O)C(C)=C3C[C@]12C
InChIInChI=1S/C22H32O4/c1-12(2)22(25)11-20(26-15(5)23)21(6)10-17-14(4)18(24)9-16(17)13(3)7-8-19(21)22/h7,12,16,19-20,25H,8-11H2,1-6H3/t16-,19-,20-,21-,22+/m0/s1
InChIKeyYDMMAWOPEAEISR-ADNIJMRFSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate with MolForge

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Related Compounds

[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
CID 14396665
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
CID 4135982
[(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate
CID 162808319
[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate
CID 162996473
(3-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 4-methoxybenzoate
CID 163037606
[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
CID 162936949
[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate
CID 134864656
[(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-8-benzoyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 11541108
[(3R,4S,6R,7S,9S,10S,11R)-9,11-dihydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-1(14)-enyl] acetate
CID 162947259

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate?
The IUPAC name of [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate (CID 162817627) is [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate.
What is the SMILES notation for [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate?
The canonical SMILES for [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate is CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@H]2CC=C(C)[C@@H]3CC(=O)C(C)=C3C[C@]12C.
What is the InChIKey of [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate?
The InChIKey is YDMMAWOPEAEISR-ADNIJMRFSA-N. The full InChI is InChI=1S/C22H32O4/c1-12(2)22(25)11-20(26-15(5)23)21(6)10-17-14(4)18(24)9-16(17)13(3)7-8-19(21)22/h7,12,16,19-20,25H,8-11H2,1-6H3/t16-,19-,20-,21-,22+/m0/s1.
What are the key properties of [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate?
[(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate is sourced from PubChem (CID 162817627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).