(6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one

C16H26O3 — CID 14633008

IUPAC(6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
SMILESCO[C@@]1(C)C=C[C@@H]([C@@H](C)CC(=O)C=C(C)C)C[C@@H]1O
InChIInChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12-,13+,15-,16-/m0/s1
InChIKeyXQXANAYBQDKOBU-XRGAULLZSA-N
MW266.38 g/mol
LogP2.89
Rot. Bonds5

About (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one

(6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one (PubChem CID 14633008) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name(6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
PubChem CID14633008
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
SMILESCO[C@@]1(C)C=C[C@@H]([C@@H](C)CC(=O)C=C(C)C)C[C@@H]1O
InChIInChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12-,13+,15-,16-/m0/s1
InChIKeyXQXANAYBQDKOBU-XRGAULLZSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one?
The IUPAC name of (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one (CID 14633008) is (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one.
What is the SMILES notation for (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one?
The canonical SMILES for (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one is CO[C@@]1(C)C=C[C@@H]([C@@H](C)CC(=O)C=C(C)C)C[C@@H]1O.
What is the InChIKey of (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one?
The InChIKey is XQXANAYBQDKOBU-XRGAULLZSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12-,13+,15-,16-/m0/s1.
What are the key properties of (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one?
(6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one has a molecular weight of 266.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one is sourced from PubChem (CID 14633008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).