(8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one

C26H30O7 — CID 122178787

IUPAC(8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CC(O)C(C)(CCC=C(C)C)O4)O2)ccc1O
InChIInChI=1S/C26H30O7/c1-14(2)6-5-9-26(3)23(29)11-16-20(33-26)13-22-24(25(16)30)18(28)12-19(32-22)15-7-8-17(27)21(10-15)31-4/h6-8,10,13,19,23,27,29-30H,5,9,11-12H2,1-4H3/t19-,23?,26?/m0/s1
InChIKeyKGEXXFMIHPTSAT-YQFJPLGNSA-N
MW454.52 g/mol
LogP4.61
Rot. Bonds5

About (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one

(8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one (PubChem CID 122178787) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
PubChem CID122178787
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name(8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CC(O)C(C)(CCC=C(C)C)O4)O2)ccc1O
InChIInChI=1S/C26H30O7/c1-14(2)6-5-9-26(3)23(29)11-16-20(33-26)13-22-24(25(16)30)18(28)12-19(32-22)15-7-8-17(27)21(10-15)31-4/h6-8,10,13,19,23,27,29-30H,5,9,11-12H2,1-4H3/t19-,23?,26?/m0/s1
InChIKeyKGEXXFMIHPTSAT-YQFJPLGNSA-N
XLogP4.61
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.61
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

(2R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 38351424
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 72732612
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
potassium;(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;hydride
CID 173056573
(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 163074365
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 73085040
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
(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
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610

Frequently Asked Questions

What is the IUPAC name of (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one (CID 122178787) is (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one is COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CC(O)C(C)(CCC=C(C)C)O4)O2)ccc1O.
What is the InChIKey of (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one?
The InChIKey is KGEXXFMIHPTSAT-YQFJPLGNSA-N. The full InChI is InChI=1S/C26H30O7/c1-14(2)6-5-9-26(3)23(29)11-16-20(33-26)13-22-24(25(16)30)18(28)12-19(32-22)15-7-8-17(27)21(10-15)31-4/h6-8,10,13,19,23,27,29-30H,5,9,11-12H2,1-4H3/t19-,23?,26?/m0/s1.
What are the key properties of (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one?
(8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one has a molecular weight of 454.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 122178787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).