(4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one

C28H40O4 — CID 11430604

IUPAC(4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one
SMILESCOc1ccc(COC[C@H](C)C(=O)[C@@]2(C)C(=O)C(C)=CC(C)[C@H]2/C(C)=C/CC(C)C)cc1
InChIInChI=1S/C28H40O4/c1-18(2)9-10-19(3)25-20(4)15-21(5)26(29)28(25,7)27(30)22(6)16-32-17-23-11-13-24(31-8)14-12-23/h10-15,18,20,22,25H,9,16-17H2,1-8H3/b19-10+/t20?,22-,25+,28+/m0/s1
InChIKeyFYARMXFBCJAOEV-DXEROCCESA-N
MW440.62 g/mol
LogP6.20
Rot. Bonds10

About (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one

(4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one (PubChem CID 11430604) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one
PubChem CID11430604
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one
SMILESCOc1ccc(COC[C@H](C)C(=O)[C@@]2(C)C(=O)C(C)=CC(C)[C@H]2/C(C)=C/CC(C)C)cc1
InChIInChI=1S/C28H40O4/c1-18(2)9-10-19(3)25-20(4)15-21(5)26(29)28(25,7)27(30)22(6)16-32-17-23-11-13-24(31-8)14-12-23/h10-15,18,20,22,25H,9,16-17H2,1-8H3/b19-10+/t20?,22-,25+,28+/m0/s1
InChIKeyFYARMXFBCJAOEV-DXEROCCESA-N
XLogP6.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one (CID 11430604) is (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one is COc1ccc(COC[C@H](C)C(=O)[C@@]2(C)C(=O)C(C)=CC(C)[C@H]2/C(C)=C/CC(C)C)cc1.
What is the InChIKey of (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is FYARMXFBCJAOEV-DXEROCCESA-N. The full InChI is InChI=1S/C28H40O4/c1-18(2)9-10-19(3)25-20(4)15-21(5)26(29)28(25,7)27(30)22(6)16-32-17-23-11-13-24(31-8)14-12-23/h10-15,18,20,22,25H,9,16-17H2,1-8H3/b19-10+/t20?,22-,25+,28+/m0/s1.
What are the key properties of (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one?
(4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 440.62 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 11430604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).