3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol

C26H30O5 — CID 162912952

IUPAC3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol
SMILESCOc1ccc([C@@H]2COc3c(ccc4c3C=C[C@@](C)(CCC=C(C)C)O4)C2)c(O)c1O
InChIInChI=1S/C26H30O5/c1-16(2)6-5-12-26(3)13-11-20-21(31-26)9-7-17-14-18(15-30-25(17)20)19-8-10-22(29-4)24(28)23(19)27/h6-11,13,18,27-28H,5,12,14-15H2,1-4H3/t18-,26+/m0/s1
InChIKeyGRHKVSQNMXZXME-HFJWLAOPSA-N
MW422.52 g/mol
LogP5.74
Rot. Bonds5

About 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol

3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol (PubChem CID 162912952) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol
PubChem CID162912952
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol
SMILESCOc1ccc([C@@H]2COc3c(ccc4c3C=C[C@@](C)(CCC=C(C)C)O4)C2)c(O)c1O
InChIInChI=1S/C26H30O5/c1-16(2)6-5-12-26(3)13-11-20-21(31-26)9-7-17-14-18(15-30-25(17)20)19-8-10-22(29-4)24(28)23(19)27/h6-11,13,18,27-28H,5,12,14-15H2,1-4H3/t18-,26+/m0/s1
InChIKeyGRHKVSQNMXZXME-HFJWLAOPSA-N
XLogP5.74
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(7-hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-methoxybenzene-1,2-diol
CID 5326313
4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)benzene-1,3-diol;ethane
CID 155725213
1-[5,7-dimethoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]ethanone
CID 126659202
(3S)-3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol
CID 163043371
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 155537241
(3R)-10-methoxy-3-methyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole-8-carbaldehyde
CID 163192949
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11542390
(2R,8R)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 162972670
3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
CID 137440399
2-[[(3R)-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromen-9-yl]oxymethoxy]ethyl-trimethylsilane
CID 102124419

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol?
The IUPAC name of 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol (CID 162912952) is 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol.
What is the SMILES notation for 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol?
The canonical SMILES for 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol is COc1ccc([C@@H]2COc3c(ccc4c3C=C[C@@](C)(CCC=C(C)C)O4)C2)c(O)c1O.
What is the InChIKey of 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol?
The InChIKey is GRHKVSQNMXZXME-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H30O5/c1-16(2)6-5-12-26(3)13-11-20-21(31-26)9-7-17-14-18(15-30-25(17)20)19-8-10-22(29-4)24(28)23(19)27/h6-11,13,18,27-28H,5,12,14-15H2,1-4H3/t18-,26+/m0/s1.
What are the key properties of 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol?
3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol has a molecular weight of 422.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol is sourced from PubChem (CID 162912952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).