(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol

C20H22O4 — CID 143278481

IUPAC(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol
SMILESCOc1ccc([C@@H]2C(O)c3ccc(OC)cc3[C@@H]3COC[C@H]23)cc1
InChIInChI=1S/C20H22O4/c1-22-13-5-3-12(4-6-13)19-18-11-24-10-17(18)16-9-14(23-2)7-8-15(16)20(19)21/h3-9,17-21H,10-11H2,1-2H3/t17-,18-,19-,20?/m0/s1
InChIKeySZWPDHMRPBUDTB-TWQWKPIESA-N
MW326.39 g/mol
LogP3.26
Rot. Bonds3

About (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol

(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol (PubChem CID 143278481) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol.

Molecular Properties

Compound Name(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol
PubChem CID143278481
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol
SMILESCOc1ccc([C@@H]2C(O)c3ccc(OC)cc3[C@@H]3COC[C@H]23)cc1
InChIInChI=1S/C20H22O4/c1-22-13-5-3-12(4-6-13)19-18-11-24-10-17(18)16-9-14(23-2)7-8-15(16)20(19)21/h3-9,17-21H,10-11H2,1-2H3/t17-,18-,19-,20?/m0/s1
InChIKeySZWPDHMRPBUDTB-TWQWKPIESA-N
XLogP3.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol?
The IUPAC name of (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol (CID 143278481) is (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol.
What is the SMILES notation for (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol?
The canonical SMILES for (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol is COc1ccc([C@@H]2C(O)c3ccc(OC)cc3[C@@H]3COC[C@H]23)cc1.
What is the InChIKey of (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol?
The InChIKey is SZWPDHMRPBUDTB-TWQWKPIESA-N. The full InChI is InChI=1S/C20H22O4/c1-22-13-5-3-12(4-6-13)19-18-11-24-10-17(18)16-9-14(23-2)7-8-15(16)20(19)21/h3-9,17-21H,10-11H2,1-2H3/t17-,18-,19-,20?/m0/s1.
What are the key properties of (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol?
(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol has a molecular weight of 326.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol is sourced from PubChem (CID 143278481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).