(1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione

C23H20O4S — CID 10091915

IUPAC(1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione
SMILESCOc1cccc2c1C(=O)[C@]1([S@@](=O)c3ccc(C)cc3)[C@@H]3C=C[C@@H](C3)[C@@H]1C2=O
InChIInChI=1S/C23H20O4S/c1-13-6-10-16(11-7-13)28(26)23-15-9-8-14(12-15)20(23)21(24)17-4-3-5-18(27-2)19(17)22(23)25/h3-11,14-15,20H,12H2,1-2H3/t14-,15+,20+,23-,28-/m0/s1
InChIKeyIYFUXDUSTMJULB-UUIWZMKHSA-N
MW392.48 g/mol
LogP3.75
Rot. Bonds3

About (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione

(1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione (PubChem CID 10091915) has the molecular formula C23H20O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione.

Molecular Properties

Compound Name(1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione
PubChem CID10091915
Molecular FormulaC23H20O4S
Molecular Weight392.48 g/mol
Exact Mass392.11
IUPAC Name(1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione
SMILESCOc1cccc2c1C(=O)[C@]1([S@@](=O)c3ccc(C)cc3)[C@@H]3C=C[C@@H](C3)[C@@H]1C2=O
InChIInChI=1S/C23H20O4S/c1-13-6-10-16(11-7-13)28(26)23-15-9-8-14(12-15)20(23)21(24)17-4-3-5-18(27-2)19(17)22(23)25/h3-11,14-15,20H,12H2,1-2H3/t14-,15+,20+,23-,28-/m0/s1
InChIKeyIYFUXDUSTMJULB-UUIWZMKHSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione?
The IUPAC name of (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione (CID 10091915) is (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione.
What is the SMILES notation for (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione?
The canonical SMILES for (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione is COc1cccc2c1C(=O)[C@]1([S@@](=O)c3ccc(C)cc3)[C@@H]3C=C[C@@H](C3)[C@@H]1C2=O.
What is the InChIKey of (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione?
The InChIKey is IYFUXDUSTMJULB-UUIWZMKHSA-N. The full InChI is InChI=1S/C23H20O4S/c1-13-6-10-16(11-7-13)28(26)23-15-9-8-14(12-15)20(23)21(24)17-4-3-5-18(27-2)19(17)22(23)25/h3-11,14-15,20H,12H2,1-2H3/t14-,15+,20+,23-,28-/m0/s1.
What are the key properties of (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione?
(1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione has a molecular weight of 392.48 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione is sourced from PubChem (CID 10091915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).