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

C19H20O5S — CID 177496925

IUPAC(1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
SMILESCc1ccc(S(=O)C[C@@]23O[C@H]4[C@@H]5OC(=O)[C@H]4[C@@]2(C)CC(=O)C[C@H]53)cc1
InChIInChI=1S/C19H20O5S/c1-10-3-5-12(6-4-10)25(22)9-19-13-7-11(20)8-18(19,2)14-16(24-19)15(13)23-17(14)21/h3-6,13-16H,7-9H2,1-2H3/t13-,14+,15-,16-,18-,19+,25?/m1/s1
InChIKeyNEPWZLKLCNSULO-WMAMNBKDSA-N
MW360.43 g/mol
LogP1.78
Rot. Bonds3

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

(1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione (PubChem CID 177496925) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is (1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione.

Molecular Properties

Compound Name(1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
PubChem CID177496925
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name(1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
SMILESCc1ccc(S(=O)C[C@@]23O[C@H]4[C@@H]5OC(=O)[C@H]4[C@@]2(C)CC(=O)C[C@H]53)cc1
InChIInChI=1S/C19H20O5S/c1-10-3-5-12(6-4-10)25(22)9-19-13-7-11(20)8-18(19,2)14-16(24-19)15(13)23-17(14)21/h3-6,13-16H,7-9H2,1-2H3/t13-,14+,15-,16-,18-,19+,25?/m1/s1
InChIKeyNEPWZLKLCNSULO-WMAMNBKDSA-N
XLogP1.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743663
[(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
CID 10760451
(1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
CID 177418905
(1R,2R,5S,6R,8S,9R)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
CID 177429936

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The IUPAC name of (1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione (CID 177496925) is (1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione.
What is the SMILES notation for (1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The canonical SMILES for (1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione is Cc1ccc(S(=O)C[C@@]23O[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,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The InChIKey is NEPWZLKLCNSULO-WMAMNBKDSA-N. The full InChI is InChI=1S/C19H20O5S/c1-10-3-5-12(6-4-10)25(22)9-19-13-7-11(20)8-18(19,2)14-16(24-19)15(13)23-17(14)21/h3-6,13-16H,7-9H2,1-2H3/t13-,14+,15-,16-,18-,19+,25?/m1/s1.
What are the key properties of (1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
(1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione has a molecular weight of 360.43 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione is sourced from PubChem (CID 177496925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).