(6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one

C21H32O3 — CID 14020820

IUPAC(6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
SMILESC=C[C@](C)(C[C@@H](OC)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(=O)CC
InChIInChI=1S/C21H32O3/c1-7-17(23)20(4,8-2)13-18(24-6)21(5)14(3)9-10-15-11-12-16(22)19(15)21/h8,14,18H,2,7,9-13H2,1,3-6H3/t14-,18-,20-,21+/m1/s1
InChIKeyANCHGALOVXDQRM-STCFGPAYSA-N
MW332.48 g/mol
LogP4.66
Rot. Bonds7

About (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one

(6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (PubChem CID 14020820) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
PubChem CID14020820
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
SMILESC=C[C@](C)(C[C@@H](OC)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(=O)CC
InChIInChI=1S/C21H32O3/c1-7-17(23)20(4,8-2)13-18(24-6)21(5)14(3)9-10-15-11-12-16(22)19(15)21/h8,14,18H,2,7,9-13H2,1,3-6H3/t14-,18-,20-,21+/m1/s1
InChIKeyANCHGALOVXDQRM-STCFGPAYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The IUPAC name of (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (CID 14020820) is (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The canonical SMILES for (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is C=C[C@](C)(C[C@@H](OC)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(=O)CC.
What is the InChIKey of (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The InChIKey is ANCHGALOVXDQRM-STCFGPAYSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-17(23)20(4,8-2)13-18(24-6)21(5)14(3)9-10-15-11-12-16(22)19(15)21/h8,14,18H,2,7,9-13H2,1,3-6H3/t14-,18-,20-,21+/m1/s1.
What are the key properties of (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
(6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one has a molecular weight of 332.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 14020820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).