1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone

C18H22O6S — CID 72697240

IUPAC1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone
SMILESCO[C@H]1O[C@@H]2COC(C)=C(C(C)=O)[C@H]1C2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O6S/c1-10-5-7-13(8-6-10)25(20,21)17-14-9-23-12(3)15(11(2)19)16(17)18(22-4)24-14/h5-8,14,16-18H,9H2,1-4H3/t14-,16+,17?,18+/m1/s1
InChIKeyJATOOGVIGXITNL-KQIKFLLISA-N
MW366.44 g/mol
LogP2.02
Rot. Bonds4

About 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone

1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone (PubChem CID 72697240) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone
PubChem CID72697240
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone
SMILESCO[C@H]1O[C@@H]2COC(C)=C(C(C)=O)[C@H]1C2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O6S/c1-10-5-7-13(8-6-10)25(20,21)17-14-9-23-12(3)15(11(2)19)16(17)18(22-4)24-14/h5-8,14,16-18H,9H2,1-4H3/t14-,16+,17?,18+/m1/s1
InChIKeyJATOOGVIGXITNL-KQIKFLLISA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 72697236
1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone
CID 72697237
3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
CID 72697241
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one
CID 11066871
2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
CID 16743665
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743841
1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696550
methyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696552
ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696553
(1S,2R,3aS,8bR)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 72696684

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone?
The IUPAC name of 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone (CID 72697240) is 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone.
What is the SMILES notation for 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone?
The canonical SMILES for 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone is CO[C@H]1O[C@@H]2COC(C)=C(C(C)=O)[C@H]1C2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone?
The InChIKey is JATOOGVIGXITNL-KQIKFLLISA-N. The full InChI is InChI=1S/C18H22O6S/c1-10-5-7-13(8-6-10)25(20,21)17-14-9-23-12(3)15(11(2)19)16(17)18(22-4)24-14/h5-8,14,16-18H,9H2,1-4H3/t14-,16+,17?,18+/m1/s1.
What are the key properties of 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone?
1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone has a molecular weight of 366.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone is sourced from PubChem (CID 72697240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).