(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione

C23H22O7S — CID 101415366

IUPAC(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione
SMILESCCO[C@H]1OC(=O)[C@@]2(S(=O)c3ccc(C)cc3)[C@@H]1[C@@H]1O[C@@]2(OC)c2ccccc2C1=O
InChIInChI=1S/C23H22O7S/c1-4-28-20-17-19-18(24)15-7-5-6-8-16(15)23(27-3,30-19)22(17,21(25)29-20)31(26)14-11-9-13(2)10-12-14/h5-12,17,19-20H,4H2,1-3H3/t17-,19+,20+,22+,23+,31?/m1/s1
InChIKeyDXUBPWXRAQUQSC-DNHFKPPNSA-N
MW442.49 g/mol
LogP2.47
Rot. Bonds5

About (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione

(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione (PubChem CID 101415366) has the molecular formula C23H22O7S and a molecular weight of 442.49 g/mol. Its IUPAC name is (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione.

Molecular Properties

Compound Name(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione
PubChem CID101415366
Molecular FormulaC23H22O7S
Molecular Weight442.49 g/mol
Exact Mass442.11
IUPAC Name(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione
SMILESCCO[C@H]1OC(=O)[C@@]2(S(=O)c3ccc(C)cc3)[C@@H]1[C@@H]1O[C@@]2(OC)c2ccccc2C1=O
InChIInChI=1S/C23H22O7S/c1-4-28-20-17-19-18(24)15-7-5-6-8-16(15)23(27-3,30-19)22(17,21(25)29-20)31(26)14-11-9-13(2)10-12-14/h5-12,17,19-20H,4H2,1-3H3/t17-,19+,20+,22+,23+,31?/m1/s1
InChIKeyDXUBPWXRAQUQSC-DNHFKPPNSA-N
XLogP2.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione 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 (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione?
The IUPAC name of (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione (CID 101415366) is (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione.
What is the SMILES notation for (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione?
The canonical SMILES for (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione is CCO[C@H]1OC(=O)[C@@]2(S(=O)c3ccc(C)cc3)[C@@H]1[C@@H]1O[C@@]2(OC)c2ccccc2C1=O.
What is the InChIKey of (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione?
The InChIKey is DXUBPWXRAQUQSC-DNHFKPPNSA-N. The full InChI is InChI=1S/C23H22O7S/c1-4-28-20-17-19-18(24)15-7-5-6-8-16(15)23(27-3,30-19)22(17,21(25)29-20)31(26)14-11-9-13(2)10-12-14/h5-12,17,19-20H,4H2,1-3H3/t17-,19+,20+,22+,23+,31?/m1/s1.
What are the key properties of (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione?
(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione has a molecular weight of 442.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione is sourced from PubChem (CID 101415366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).