(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one

C27H32O7 — CID 163074365

IUPAC(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)CCC=C(C)C)c3O)O2)cc(OC)c1O
InChIInChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/t21-/m0/s1
InChIKeyUPBJEHBYZUPVDF-NRFANRHFSA-N
MW468.55 g/mol
LogP5.76
Rot. Bonds8

About (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 163074365) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID163074365
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)CCC=C(C)C)c3O)O2)cc(OC)c1O
InChIInChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/t21-/m0/s1
InChIKeyUPBJEHBYZUPVDF-NRFANRHFSA-N
XLogP5.76
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 72732612
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 73085040
(2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
CID 46209559
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 54494857
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
CID 15341467
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one
CID 122527107
(2R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 38351424
2-[3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 72954473
(2R,3R)-6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 162856949
(2S)-2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 91602885
2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 72972601
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 70801801

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one (CID 163074365) is (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one is COc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)CCC=C(C)C)c3O)O2)cc(OC)c1O.
What is the InChIKey of (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is UPBJEHBYZUPVDF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/t21-/m0/s1.
What are the key properties of (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 468.55 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163074365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).