7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one

C24H32O5 — CID 122369880

IUPAC7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
SMILESC/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H]1CC[C@](C)(O)[C@@H](O)C1(C)C
InChIInChI=1S/C24H32O5/c1-16(5-8-18-11-13-24(4,27)22(26)23(18,2)3)12-14-28-19-9-6-17-7-10-21(25)29-20(17)15-19/h6-7,9-10,12,15,18,22,26-27H,5,8,11,13-14H2,1-4H3/b16-12+/t18-,22-,24-/m0/s1
InChIKeyRXQJPYLFNPQMNP-RSNOSLHSSA-N
MW400.52 g/mol
LogP4.45
Rot. Bonds6

About 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one

7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one (PubChem CID 122369880) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
PubChem CID122369880
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
SMILESC/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H]1CC[C@](C)(O)[C@@H](O)C1(C)C
InChIInChI=1S/C24H32O5/c1-16(5-8-18-11-13-24(4,27)22(26)23(18,2)3)12-14-28-19-9-6-17-7-10-21(25)29-20(17)15-19/h6-7,9-10,12,15,18,22,26-27H,5,8,11,13-14H2,1-4H3/b16-12+/t18-,22-,24-/m0/s1
InChIKeyRXQJPYLFNPQMNP-RSNOSLHSSA-N
XLogP4.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 162934463
7-[3-methyl-5-[(1R,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one
CID 162864199
7-[5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enoxy]chromen-2-one
CID 3531875
7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 57393597
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 162860604
7-[[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 40535656
7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 95796277

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The IUPAC name of 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one (CID 122369880) is 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one.
What is the SMILES notation for 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The canonical SMILES for 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one is C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H]1CC[C@](C)(O)[C@@H](O)C1(C)C.
What is the InChIKey of 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The InChIKey is RXQJPYLFNPQMNP-RSNOSLHSSA-N. The full InChI is InChI=1S/C24H32O5/c1-16(5-8-18-11-13-24(4,27)22(26)23(18,2)3)12-14-28-19-9-6-17-7-10-21(25)29-20(17)15-19/h6-7,9-10,12,15,18,22,26-27H,5,8,11,13-14H2,1-4H3/b16-12+/t18-,22-,24-/m0/s1.
What are the key properties of 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one has a molecular weight of 400.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one is sourced from PubChem (CID 122369880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).