(1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione

C19H21NO4S — CID 15976098

IUPAC(1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
SMILESCc1ccc([S@](=O)C[C@]23N[C@H]4[C@@H]5OC(=O)[C@@H]4[C@]2(C)CC(=O)C[C@@H]53)cc1
InChIInChI=1S/C19H21NO4S/c1-10-3-5-12(6-4-10)25(23)9-19-13-7-11(21)8-18(19,2)14-15(20-19)16(13)24-17(14)22/h3-6,13-16,20H,7-9H2,1-2H3/t13-,14+,15+,16+,18-,19+,25+/m0/s1
InChIKeySUWJQGSGRRMHNB-NBFAPCGBSA-N
MW359.45 g/mol
LogP1.35
Rot. Bonds3

About (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione

(1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione (PubChem CID 15976098) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione.

Molecular Properties

Compound Name(1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
PubChem CID15976098
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
SMILESCc1ccc([S@](=O)C[C@]23N[C@H]4[C@@H]5OC(=O)[C@@H]4[C@]2(C)CC(=O)C[C@@H]53)cc1
InChIInChI=1S/C19H21NO4S/c1-10-3-5-12(6-4-10)25(23)9-19-13-7-11(21)8-18(19,2)14-15(20-19)16(13)24-17(14)22/h3-6,13-16,20H,7-9H2,1-2H3/t13-,14+,15+,16+,18-,19+,25+/m0/s1
InChIKeySUWJQGSGRRMHNB-NBFAPCGBSA-N
XLogP1.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The IUPAC name of (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione (CID 15976098) is (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione.
What is the SMILES notation for (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The canonical SMILES for (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione is Cc1ccc([S@](=O)C[C@]23N[C@H]4[C@@H]5OC(=O)[C@@H]4[C@]2(C)CC(=O)C[C@@H]53)cc1.
What is the InChIKey of (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The InChIKey is SUWJQGSGRRMHNB-NBFAPCGBSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-10-3-5-12(6-4-10)25(23)9-19-13-7-11(21)8-18(19,2)14-15(20-19)16(13)24-17(14)22/h3-6,13-16,20H,7-9H2,1-2H3/t13-,14+,15+,16+,18-,19+,25+/m0/s1.
What are the key properties of (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
(1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione has a molecular weight of 359.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,8R,9S)-9-methyl-8-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3-oxa-7-azatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione is sourced from PubChem (CID 15976098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).