[(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate

C19H26O5 — CID 23425466

IUPAC[(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2CCC(=O)[C@@H](OC(C)=O)/C(C)=C\[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C19H26O5/c1-11-10-19(5)12(2)8-16(23-13(3)20)9-15(19)6-7-17(22)18(11)24-14(4)21/h9-10,12,16,18H,6-8H2,1-5H3/b11-10-/t12-,16-,18-,19+/m0/s1
InChIKeyDSAQEKCHLYCMIR-OBOQMHEISA-N
MW334.41 g/mol
LogP3.13
Rot. Bonds2

About [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate

[(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate (PubChem CID 23425466) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate
PubChem CID23425466
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2CCC(=O)[C@@H](OC(C)=O)/C(C)=C\[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C19H26O5/c1-11-10-19(5)12(2)8-16(23-13(3)20)9-15(19)6-7-17(22)18(11)24-14(4)21/h9-10,12,16,18H,6-8H2,1-5H3/b11-10-/t12-,16-,18-,19+/m0/s1
InChIKeyDSAQEKCHLYCMIR-OBOQMHEISA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate with MolForge

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Related Compounds

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Anthoptilide A
CID 21775679
Anthoptilide B
CID 21775680
Cespihypotin R
CID 25178793
Cespitulactone A Monoacetate
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3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
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[(1R,4aR,5S)-4a,5-dimethyl-2-oxo-3-propan-2-ylidene-4,5,6,7-tetrahydro-1H-naphthalen-1-yl] acetate
CID 101596704
[(E,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
CID 13858030
[(E,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
CID 13858031

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate?
The IUPAC name of [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate (CID 23425466) is [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate.
What is the SMILES notation for [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate?
The canonical SMILES for [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate is CC(=O)O[C@@H]1C=C2CCC(=O)[C@@H](OC(C)=O)/C(C)=C\[C@]2(C)[C@@H](C)C1.
What is the InChIKey of [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate?
The InChIKey is DSAQEKCHLYCMIR-OBOQMHEISA-N. The full InChI is InChI=1S/C19H26O5/c1-11-10-19(5)12(2)8-16(23-13(3)20)9-15(19)6-7-17(22)18(11)24-14(4)21/h9-10,12,16,18H,6-8H2,1-5H3/b11-10-/t12-,16-,18-,19+/m0/s1.
What are the key properties of [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate?
[(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate has a molecular weight of 334.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate is sourced from PubChem (CID 23425466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).