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

C18H18O5S — CID 177418905

IUPAC(1S,2S,5R,6S,8R,9S)-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@@H]2CC(=O)C[C@@H]53)cc1
InChIInChI=1S/C18H18O5S/c1-9-2-4-11(5-3-9)24(21)8-18-12-6-10(19)7-13(18)15-16(23-18)14(12)17(20)22-15/h2-5,12-16H,6-8H2,1H3/t12-,13-,14+,15-,16-,18+,24?/m0/s1
InChIKeyOIDAXNYBYTXYBG-VQWGUNRQSA-N
MW346.40 g/mol
LogP1.39
Rot. Bonds3

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

(1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione (PubChem CID 177418905) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is (1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione.

Molecular Properties

Compound Name(1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
PubChem CID177418905
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name(1S,2S,5R,6S,8R,9S)-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@@H]2CC(=O)C[C@@H]53)cc1
InChIInChI=1S/C18H18O5S/c1-9-2-4-11(5-3-9)24(21)8-18-12-6-10(19)7-13(18)15-16(23-18)14(12)17(20)22-15/h2-5,12-16H,6-8H2,1H3/t12-,13-,14+,15-,16-,18+,24?/m0/s1
InChIKeyOIDAXNYBYTXYBG-VQWGUNRQSA-N
XLogP1.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R,6S,8R,9S)-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
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 11088500
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The IUPAC name of (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) is (1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione.
What is the SMILES notation for (1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The canonical SMILES for (1S,2S,5R,6S,8R,9S)-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@@H]2CC(=O)C[C@@H]53)cc1.
What is the InChIKey of (1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
The InChIKey is OIDAXNYBYTXYBG-VQWGUNRQSA-N. The full InChI is InChI=1S/C18H18O5S/c1-9-2-4-11(5-3-9)24(21)8-18-12-6-10(19)7-13(18)15-16(23-18)14(12)17(20)22-15/h2-5,12-16H,6-8H2,1H3/t12-,13-,14+,15-,16-,18+,24?/m0/s1.
What are the key properties of (1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione?
(1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione has a molecular weight of 346.40 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione is sourced from PubChem (CID 177418905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).