(4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one

C30H26O6 — CID 162917895

IUPAC(4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one
SMILESCOc1cc(O)ccc1[C@@H]1CC(C)=C[C@@H]2c3cc4ccc(=O)oc4cc3O[C@H](c3ccc(O)cc3)[C@H]21
InChIInChI=1S/C30H26O6/c1-16-11-23(21-9-8-20(32)14-26(21)34-2)29-24(12-16)22-13-18-5-10-28(33)35-25(18)15-27(22)36-30(29)17-3-6-19(31)7-4-17/h3-10,12-15,23-24,29-32H,11H2,1-2H3/t23-,24+,29-,30+/m0/s1
InChIKeyYECGSLHMDGBPTB-YENCJLLLSA-N
MW482.53 g/mol
LogP6.18
Rot. Bonds3

About (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one

(4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one (PubChem CID 162917895) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one.

Molecular Properties

Compound Name(4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one
PubChem CID162917895
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name(4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one
SMILESCOc1cc(O)ccc1[C@@H]1CC(C)=C[C@@H]2c3cc4ccc(=O)oc4cc3O[C@H](c3ccc(O)cc3)[C@H]21
InChIInChI=1S/C30H26O6/c1-16-11-23(21-9-8-20(32)14-26(21)34-2)29-24(12-16)22-13-18-5-10-28(33)35-25(18)15-27(22)36-30(29)17-3-6-19(31)7-4-17/h3-10,12-15,23-24,29-32H,11H2,1-2H3/t23-,24+,29-,30+/m0/s1
InChIKeyYECGSLHMDGBPTB-YENCJLLLSA-N
XLogP6.18
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
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6,7-dimethoxychromen-2-one
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7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
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sodium;6,7-dimethoxychromen-2-one;chloride
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7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
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7-hydroxychromen-2-one;methyl dihydrogen phosphate
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3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one?
The IUPAC name of (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one (CID 162917895) is (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one.
What is the SMILES notation for (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one?
The canonical SMILES for (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one is COc1cc(O)ccc1[C@@H]1CC(C)=C[C@@H]2c3cc4ccc(=O)oc4cc3O[C@H](c3ccc(O)cc3)[C@H]21.
What is the InChIKey of (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one?
The InChIKey is YECGSLHMDGBPTB-YENCJLLLSA-N. The full InChI is InChI=1S/C30H26O6/c1-16-11-23(21-9-8-20(32)14-26(21)34-2)29-24(12-16)22-13-18-5-10-28(33)35-25(18)15-27(22)36-30(29)17-3-6-19(31)7-4-17/h3-10,12-15,23-24,29-32H,11H2,1-2H3/t23-,24+,29-,30+/m0/s1.
What are the key properties of (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one?
(4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one has a molecular weight of 482.53 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one is sourced from PubChem (CID 162917895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).