(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C25H32O4S — CID 11396246

IUPAC(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@]12S(=O)c1ccccc1
InChIInChI=1S/C25H32O4S/c1-15(2)20-12-9-16(3)13-21(20)28-24-25(30(27)19-7-5-4-6-8-19)18-11-10-17(14-18)22(25)23(26)29-24/h4-8,10-11,15-18,20-22,24H,9,12-14H2,1-3H3/t16-,17-,18+,20+,21-,22-,24+,25+,30?/m1/s1
InChIKeyCYUFSVGUCSJGQE-CGQHGSLOSA-N
MW428.59 g/mol
LogP4.72
Rot. Bonds5

About (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11396246) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11396246
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@]12S(=O)c1ccccc1
InChIInChI=1S/C25H32O4S/c1-15(2)20-12-9-16(3)13-21(20)28-24-25(30(27)19-7-5-4-6-8-19)18-11-10-17(14-18)22(25)23(26)29-24/h4-8,10-11,15-18,20-22,24H,9,12-14H2,1-3H3/t16-,17-,18+,20+,21-,22-,24+,25+,30?/m1/s1
InChIKeyCYUFSVGUCSJGQE-CGQHGSLOSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

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Related Compounds

(1R,2R,5R,6S,7S)-6-(benzenesulfonyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11190009
(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 59990981
(3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 160871106
(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one
CID 11087920
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate
CID 10887542
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11396246) is (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@]12S(=O)c1ccccc1.
What is the InChIKey of (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is CYUFSVGUCSJGQE-CGQHGSLOSA-N. The full InChI is InChI=1S/C25H32O4S/c1-15(2)20-12-9-16(3)13-21(20)28-24-25(30(27)19-7-5-4-6-8-19)18-11-10-17(14-18)22(25)23(26)29-24/h4-8,10-11,15-18,20-22,24H,9,12-14H2,1-3H3/t16-,17-,18+,20+,21-,22-,24+,25+,30?/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 428.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11396246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).