[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone

C28H34O4 — CID 164625982

IUPAC[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)CCc2c(O)cc(O)c(C(=O)c3ccccc3)c2O1
InChIInChI=1S/C28H34O4/c1-19(2)10-8-11-20(3)12-9-16-28(4)17-15-22-23(29)18-24(30)25(27(22)32-28)26(31)21-13-6-5-7-14-21/h5-7,10,12-14,18,29-30H,8-9,11,15-17H2,1-4H3/b20-12+/t28-/m1/s1
InChIKeyAXIBKHPBIOBPDM-HQHUSCBDSA-N
MW434.58 g/mol
LogP6.89
Rot. Bonds8

About [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone

[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone (PubChem CID 164625982) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone
PubChem CID164625982
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)CCc2c(O)cc(O)c(C(=O)c3ccccc3)c2O1
InChIInChI=1S/C28H34O4/c1-19(2)10-8-11-20(3)12-9-16-28(4)17-15-22-23(29)18-24(30)25(27(22)32-28)26(31)21-13-6-5-7-14-21/h5-7,10,12-14,18,29-30H,8-9,11,15-17H2,1-4H3/b20-12+/t28-/m1/s1
InChIKeyAXIBKHPBIOBPDM-HQHUSCBDSA-N
XLogP6.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.89
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

[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone
CID 162875840
2-methyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrobenzo[h]chromen-6-ol
CID 54322296
(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)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 144558587
(2S)-2,7,8-trimethyl-2-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242640
(2R)-2,7,8-trimethyl-2-[(3E,7Z)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242642
(2S)-2,7,8-trimethyl-2-[(3E,7Z)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242639
(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
CID 162963850
5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
CID 78115557
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
CID 163193306
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid
CID 138555107

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone?
The IUPAC name of [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone (CID 164625982) is [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone.
What is the SMILES notation for [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone?
The canonical SMILES for [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone is CC(C)=CCC/C(C)=C/CC[C@]1(C)CCc2c(O)cc(O)c(C(=O)c3ccccc3)c2O1.
What is the InChIKey of [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone?
The InChIKey is AXIBKHPBIOBPDM-HQHUSCBDSA-N. The full InChI is InChI=1S/C28H34O4/c1-19(2)10-8-11-20(3)12-9-16-28(4)17-15-22-23(29)18-24(30)25(27(22)32-28)26(31)21-13-6-5-7-14-21/h5-7,10,12-14,18,29-30H,8-9,11,15-17H2,1-4H3/b20-12+/t28-/m1/s1.
What are the key properties of [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone?
[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone has a molecular weight of 434.58 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone is sourced from PubChem (CID 164625982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).