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

C21H34O3 — CID 98173114

IUPAC(6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-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@@H](O)CC
InChIInChI=1S/C21H34O3/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/h8,14,17-18,23H,2,7,9-13H2,1,3-6H3/t14-,17-,18+,20+,21+/m0/s1
InChIKeyLECQFYAXBMWBMJ-ZBWGKUOUSA-N
MW334.50 g/mol
LogP4.45
Rot. Bonds7

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

(6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (PubChem CID 98173114) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
PubChem CID98173114
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-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@@H](O)CC
InChIInChI=1S/C21H34O3/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/h8,14,17-18,23H,2,7,9-13H2,1,3-6H3/t14-,17-,18+,20+,21+/m0/s1
InChIKeyLECQFYAXBMWBMJ-ZBWGKUOUSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-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 (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The IUPAC name of (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (CID 98173114) is (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The canonical SMILES for (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-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@@H](O)CC.
What is the InChIKey of (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The InChIKey is LECQFYAXBMWBMJ-ZBWGKUOUSA-N. The full InChI is InChI=1S/C21H34O3/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/h8,14,17-18,23H,2,7,9-13H2,1,3-6H3/t14-,17-,18+,20+,21+/m0/s1.
What are the key properties of (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
(6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one has a molecular weight of 334.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 98173114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).