[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone

C23H26O4 — CID 162875840

IUPAC[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone
SMILESCC(C)=CCC[C@@]1(C)CCc2c(cc(O)c(C(=O)c3ccccc3)c2O)O1
InChIInChI=1S/C23H26O4/c1-15(2)8-7-12-23(3)13-11-17-19(27-23)14-18(24)20(22(17)26)21(25)16-9-5-4-6-10-16/h4-6,8-10,14,24,26H,7,11-13H2,1-3H3/t23-/m0/s1
InChIKeyHNILUNOZWDAQPO-QHCPKHFHSA-N
MW366.46 g/mol
LogP5.16
Rot. Bonds5

About [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone

[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone (PubChem CID 162875840) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone
PubChem CID162875840
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone
SMILESCC(C)=CCC[C@@]1(C)CCc2c(cc(O)c(C(=O)c3ccccc3)c2O)O1
InChIInChI=1S/C23H26O4/c1-15(2)8-7-12-23(3)13-11-17-19(27-23)14-18(24)20(22(17)26)21(25)16-9-5-4-6-10-16/h4-6,8-10,14,24,26H,7,11-13H2,1-3H3/t23-/m0/s1
InChIKeyHNILUNOZWDAQPO-QHCPKHFHSA-N
XLogP5.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone
CID 164625982
2-methyl-2-(4-methylpent-3-enyl)-7-propyl-3,4-dihydrochromen-5-ol
CID 142555224
(2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
CID 162977943
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid
CID 138555107
1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
CID 122182281
2-methyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrobenzo[h]chromen-6-ol
CID 54322296
5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
CID 78115557
(2S)-2,5,8-trimethyl-2-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 93481605
(2R)-2,5,8-trimethyl-2-[(3E,7Z)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242636
(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one
CID 162870961
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
CID 163193306
phenyl-[3,5,7-trihydroxy-2-(4-methylpent-3-enyl)-3,4-dihydro-2H-chromen-8-yl]methanone
CID 102179316

Frequently Asked Questions

What is the IUPAC name of [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone?
The IUPAC name of [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone (CID 162875840) is [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone?
The canonical SMILES for [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone is CC(C)=CCC[C@@]1(C)CCc2c(cc(O)c(C(=O)c3ccccc3)c2O)O1.
What is the InChIKey of [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone?
The InChIKey is HNILUNOZWDAQPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26O4/c1-15(2)8-7-12-23(3)13-11-17-19(27-23)14-18(24)20(22(17)26)21(25)16-9-5-4-6-10-16/h4-6,8-10,14,24,26H,7,11-13H2,1-3H3/t23-/m0/s1.
What are the key properties of [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone?
[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone has a molecular weight of 366.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone is sourced from PubChem (CID 162875840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).