4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one

C25H32O4 — CID 162904591

IUPAC4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/COc1cc(=O)oc2cccc(C)c12
InChIInChI=1S/C25H32O4/c1-16(9-11-19-17(2)10-12-22(26)25(19,4)5)13-14-28-21-15-23(27)29-20-8-6-7-18(3)24(20)21/h6-8,13,15,19,22,26H,2,9-12,14H2,1,3-5H3/b16-13+/t19-,22+/m1/s1
InChIKeyFVSURVHZCJNSAJ-KSBSASGMSA-N
MW396.53 g/mol
LogP5.56
Rot. Bonds6

About 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one

4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one (PubChem CID 162904591) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one.

Molecular Properties

Compound Name4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one
PubChem CID162904591
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/COc1cc(=O)oc2cccc(C)c12
InChIInChI=1S/C25H32O4/c1-16(9-11-19-17(2)10-12-22(26)25(19,4)5)13-14-28-21-15-23(27)29-20-8-6-7-18(3)24(20)21/h6-8,13,15,19,22,26H,2,9-12,14H2,1,3-5H3/b16-13+/t19-,22+/m1/s1
InChIKeyFVSURVHZCJNSAJ-KSBSASGMSA-N
XLogP5.56
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one?
The IUPAC name of 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one (CID 162904591) is 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one.
What is the SMILES notation for 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one?
The canonical SMILES for 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one is C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/COc1cc(=O)oc2cccc(C)c12.
What is the InChIKey of 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one?
The InChIKey is FVSURVHZCJNSAJ-KSBSASGMSA-N. The full InChI is InChI=1S/C25H32O4/c1-16(9-11-19-17(2)10-12-22(26)25(19,4)5)13-14-28-21-15-23(27)29-20-8-6-7-18(3)24(20)21/h6-8,13,15,19,22,26H,2,9-12,14H2,1,3-5H3/b16-13+/t19-,22+/m1/s1.
What are the key properties of 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one?
4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one has a molecular weight of 396.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-5-methylchromen-2-one is sourced from PubChem (CID 162904591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).