[(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate

C17H24O4 — CID 14081862

IUPAC[(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C(C)=C2[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O4/c1-9(2)13-7-6-10(3)17(20)8-14(19)11(4)15(17)16(13)21-12(5)18/h10,13,16,20H,1,6-8H2,2-5H3/t10-,13+,16-,17+/m1/s1
InChIKeyVCJVMBMZJBVIHJ-SDNRIPMJSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds2

About [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate

[(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate (PubChem CID 14081862) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate
PubChem CID14081862
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C(C)=C2[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O4/c1-9(2)13-7-6-10(3)17(20)8-14(19)11(4)15(17)16(13)21-12(5)18/h10,13,16,20H,1,6-8H2,2-5H3/t10-,13+,16-,17+/m1/s1
InChIKeyVCJVMBMZJBVIHJ-SDNRIPMJSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate?
The IUPAC name of [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate (CID 14081862) is [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate.
What is the SMILES notation for [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate?
The canonical SMILES for [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate is C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C(C)=C2[C@@H]1OC(C)=O.
What is the InChIKey of [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate?
The InChIKey is VCJVMBMZJBVIHJ-SDNRIPMJSA-N. The full InChI is InChI=1S/C17H24O4/c1-9(2)13-7-6-10(3)17(20)8-14(19)11(4)15(17)16(13)21-12(5)18/h10,13,16,20H,1,6-8H2,2-5H3/t10-,13+,16-,17+/m1/s1.
What are the key properties of [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate?
[(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate is sourced from PubChem (CID 14081862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).