(6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one

C16H20O3 — CID 162971953

IUPAC(6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one
SMILESCO[C@H]1C[C@H](C)[C@H]2c3occ(C)c3C(=O)C=C(C)[C@@H]21
InChIInChI=1S/C16H20O3/c1-8-5-11(17)13-10(3)7-19-16(13)15-9(2)6-12(18-4)14(8)15/h5,7,9,12,14-15H,6H2,1-4H3/t9-,12-,14+,15+/m0/s1
InChIKeyCRFQMYMTPWUTGB-JQWOWJDXSA-N
MW260.33 g/mol
LogP3.49
Rot. Bonds1

About (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one

(6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one (PubChem CID 162971953) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one.

Molecular Properties

Compound Name(6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one
PubChem CID162971953
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one
SMILESCO[C@H]1C[C@H](C)[C@H]2c3occ(C)c3C(=O)C=C(C)[C@@H]21
InChIInChI=1S/C16H20O3/c1-8-5-11(17)13-10(3)7-19-16(13)15-9(2)6-12(18-4)14(8)15/h5,7,9,12,14-15H,6H2,1-4H3/t9-,12-,14+,15+/m0/s1
InChIKeyCRFQMYMTPWUTGB-JQWOWJDXSA-N
XLogP3.49
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one?
The IUPAC name of (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one (CID 162971953) is (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one.
What is the SMILES notation for (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one?
The canonical SMILES for (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one is CO[C@H]1C[C@H](C)[C@H]2c3occ(C)c3C(=O)C=C(C)[C@@H]21.
What is the InChIKey of (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one?
The InChIKey is CRFQMYMTPWUTGB-JQWOWJDXSA-N. The full InChI is InChI=1S/C16H20O3/c1-8-5-11(17)13-10(3)7-19-16(13)15-9(2)6-12(18-4)14(8)15/h5,7,9,12,14-15H,6H2,1-4H3/t9-,12-,14+,15+/m0/s1.
What are the key properties of (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one?
(6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one has a molecular weight of 260.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S,9S,9aR)-7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one is sourced from PubChem (CID 162971953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).