[(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate

C17H26O3 — CID 46915469

IUPAC[(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate
SMILESC=C1CC[C@@]2(C)[C@H](C[C@@H]1OC(C)=O)C(=O)C[C@@H]2C(C)C
InChIInChI=1S/C17H26O3/c1-10(2)13-8-15(19)14-9-16(20-12(4)18)11(3)6-7-17(13,14)5/h10,13-14,16H,3,6-9H2,1-2,4-5H3/t13-,14-,16+,17-/m1/s1
InChIKeyQSECIWAVIULHQK-TXCZRRACSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds2

About [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate

[(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate (PubChem CID 46915469) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate
PubChem CID46915469
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate
SMILESC=C1CC[C@@]2(C)[C@H](C[C@@H]1OC(C)=O)C(=O)C[C@@H]2C(C)C
InChIInChI=1S/C17H26O3/c1-10(2)13-8-15(19)14-9-16(20-12(4)18)11(3)6-7-17(13,14)5/h10,13-14,16H,3,6-9H2,1-2,4-5H3/t13-,14-,16+,17-/m1/s1
InChIKeyQSECIWAVIULHQK-TXCZRRACSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate with MolForge

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Related Compounds

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(1S,5S,7R,8S,10R)-14-acetoxy-4-oxopseudoguai-11(13)-en-12,8-olide
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Damsine
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Damsin
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CID 71468030
Incanin
CID 579191
Azuleno[6,5-b]furan-2,5-dione, decahydro-4a,8-dimethyl-3-methylene-, [3aR-(3aalpha,4abeta,7aalpha,8beta,9aalpha)]-
CID 619106
[(3aS,6S,6aS,9R,9aS,9bR)-6,9a-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate
CID 9971587
(3aS,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 13559484
(3S,3aS,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 101306793

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate?
The IUPAC name of [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate (CID 46915469) is [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate.
What is the SMILES notation for [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate?
The canonical SMILES for [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate is C=C1CC[C@@]2(C)[C@H](C[C@@H]1OC(C)=O)C(=O)C[C@@H]2C(C)C.
What is the InChIKey of [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate?
The InChIKey is QSECIWAVIULHQK-TXCZRRACSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)13-8-15(19)14-9-16(20-12(4)18)11(3)6-7-17(13,14)5/h10,13-14,16H,3,6-9H2,1-2,4-5H3/t13-,14-,16+,17-/m1/s1.
What are the key properties of [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate?
[(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate is sourced from PubChem (CID 46915469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).