(6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one

C14H22O3 — CID 57333479

IUPAC(6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H](O)CC[C@@]1(C)CCC(OC)=CC1=O
InChIInChI=1S/C14H22O3/c1-10(2)12(15)6-8-14(3)7-5-11(17-4)9-13(14)16/h9,12,15H,1,5-8H2,2-4H3/t12-,14+/m0/s1
InChIKeyHSNZJBFZJKSSJB-GXTWGEPZSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds5

About (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one

(6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one (PubChem CID 57333479) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one
PubChem CID57333479
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H](O)CC[C@@]1(C)CCC(OC)=CC1=O
InChIInChI=1S/C14H22O3/c1-10(2)12(15)6-8-14(3)7-5-11(17-4)9-13(14)16/h9,12,15H,1,5-8H2,2-4H3/t12-,14+/m0/s1
InChIKeyHSNZJBFZJKSSJB-GXTWGEPZSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one (CID 57333479) is (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one is C=C(C)[C@@H](O)CC[C@@]1(C)CCC(OC)=CC1=O.
What is the InChIKey of (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one?
The InChIKey is HSNZJBFZJKSSJB-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(2)12(15)6-8-14(3)7-5-11(17-4)9-13(14)16/h9,12,15H,1,5-8H2,2-4H3/t12-,14+/m0/s1.
What are the key properties of (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one?
(6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 57333479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).