(3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one

C30H30O10 — CID 10907755

IUPAC(3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(O)c4C(=O)[C@]2(O)OC[C@@H]3/C=C/c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C30H30O10/c1-34-20-10-8-18(9-11-20)29-19(7-6-17-12-24(37-4)25(38-5)15-23(17)36-3)16-39-30(29,33)28(32)27-22(31)13-21(35-2)14-26(27)40-29/h6-15,19,31,33H,16H2,1-5H3/b7-6+/t19-,29-,30-/m0/s1
InChIKeyXGWDQUCPQMERCP-WEKIXTCTSA-N
MW550.56 g/mol
LogP3.95
Rot. Bonds8

About (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one

(3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one (PubChem CID 10907755) has the molecular formula C30H30O10 and a molecular weight of 550.56 g/mol. Its IUPAC name is (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one.

Molecular Properties

Compound Name(3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one
PubChem CID10907755
Molecular FormulaC30H30O10
Molecular Weight550.56 g/mol
Exact Mass550.18
IUPAC Name(3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(O)c4C(=O)[C@]2(O)OC[C@@H]3/C=C/c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C30H30O10/c1-34-20-10-8-18(9-11-20)29-19(7-6-17-12-24(37-4)25(38-5)15-23(17)36-3)16-39-30(29,33)28(32)27-22(31)13-21(35-2)14-26(27)40-29/h6-15,19,31,33H,16H2,1-5H3/b7-6+/t19-,29-,30-/m0/s1
InChIKeyXGWDQUCPQMERCP-WEKIXTCTSA-N
XLogP3.95
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one?
The IUPAC name of (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one (CID 10907755) is (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one.
What is the SMILES notation for (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one?
The canonical SMILES for (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one is COc1ccc([C@@]23Oc4cc(OC)cc(O)c4C(=O)[C@]2(O)OC[C@@H]3/C=C/c2cc(OC)c(OC)cc2OC)cc1.
What is the InChIKey of (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one?
The InChIKey is XGWDQUCPQMERCP-WEKIXTCTSA-N. The full InChI is InChI=1S/C30H30O10/c1-34-20-10-8-18(9-11-20)29-19(7-6-17-12-24(37-4)25(38-5)15-23(17)36-3)16-39-30(29,33)28(32)27-22(31)13-21(35-2)14-26(27)40-29/h6-15,19,31,33H,16H2,1-5H3/b7-6+/t19-,29-,30-/m0/s1.
What are the key properties of (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one?
(3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one has a molecular weight of 550.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one is sourced from PubChem (CID 10907755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).