(3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol

C18H18O5S — CID 101068538

IUPAC(3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol
SMILESCOc1cc2c(c(S(=O)c3ccc(C)cc3)c1O)[C@@H]1CCO[C@@H]1O2
InChIInChI=1S/C18H18O5S/c1-10-3-5-11(6-4-10)24(20)17-15-12-7-8-22-18(12)23-13(15)9-14(21-2)16(17)19/h3-6,9,12,18-19H,7-8H2,1-2H3/t12-,18+,24?/m0/s1
InChIKeyOOSFRAHWFANJDE-TWRBCGMOSA-N
MW346.40 g/mol
LogP3.10
Rot. Bonds3

About (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol

(3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol (PubChem CID 101068538) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol.

Molecular Properties

Compound Name(3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol
PubChem CID101068538
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name(3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol
SMILESCOc1cc2c(c(S(=O)c3ccc(C)cc3)c1O)[C@@H]1CCO[C@@H]1O2
InChIInChI=1S/C18H18O5S/c1-10-3-5-11(6-4-10)24(20)17-15-12-7-8-22-18(12)23-13(15)9-14(21-2)16(17)19/h3-6,9,12,18-19H,7-8H2,1-2H3/t12-,18+,24?/m0/s1
InChIKeyOOSFRAHWFANJDE-TWRBCGMOSA-N
XLogP3.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol?
The IUPAC name of (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol (CID 101068538) is (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol.
What is the SMILES notation for (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol?
The canonical SMILES for (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol is COc1cc2c(c(S(=O)c3ccc(C)cc3)c1O)[C@@H]1CCO[C@@H]1O2.
What is the InChIKey of (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol?
The InChIKey is OOSFRAHWFANJDE-TWRBCGMOSA-N. The full InChI is InChI=1S/C18H18O5S/c1-10-3-5-11(6-4-10)24(20)17-15-12-7-8-22-18(12)23-13(15)9-14(21-2)16(17)19/h3-6,9,12,18-19H,7-8H2,1-2H3/t12-,18+,24?/m0/s1.
What are the key properties of (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol?
(3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol has a molecular weight of 346.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-6-methoxy-8-(4-methylphenyl)sulfinyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran-7-ol is sourced from PubChem (CID 101068538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).