(5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one

C32H48O5S — CID 10745127

IUPAC(5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)O[C@](C)(CC(=O)CS(=O)(=O)c4ccccc4)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48O5S/c1-22(2)10-9-11-23(3)27-15-16-28-26-14-17-30(34)37-32(5,29(26)18-19-31(27,28)4)20-24(33)21-38(35,36)25-12-7-6-8-13-25/h6-8,12-13,22-23,26-29H,9-11,14-21H2,1-5H3/t23-,26+,27-,28+,29+,31-,32-/m1/s1
InChIKeyFGMBYBQAASZPND-BZFWCPLVSA-N
MW544.80 g/mol
LogP7.04
Rot. Bonds10

About (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one

(5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one (PubChem CID 10745127) has the molecular formula C32H48O5S and a molecular weight of 544.80 g/mol. Its IUPAC name is (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one.

Molecular Properties

Compound Name(5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one
PubChem CID10745127
Molecular FormulaC32H48O5S
Molecular Weight544.80 g/mol
Exact Mass544.32
IUPAC Name(5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)O[C@](C)(CC(=O)CS(=O)(=O)c4ccccc4)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48O5S/c1-22(2)10-9-11-23(3)27-15-16-28-26-14-17-30(34)37-32(5,29(26)18-19-31(27,28)4)20-24(33)21-38(35,36)25-12-7-6-8-13-25/h6-8,12-13,22-23,26-29H,9-11,14-21H2,1-5H3/t23-,26+,27-,28+,29+,31-,32-/m1/s1
InChIKeyFGMBYBQAASZPND-BZFWCPLVSA-N
XLogP7.04
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one with MolForge

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Related Compounds

tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 134928184
methyl 2-[(3aR,6S,7S)-6-[[(3S,5R)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 134928185
2-O,2-O'-diethyl 4-O-methyl (3aS,4S,5R,7aR)-5-(benzenesulfonyl)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4-tricarboxylate
CID 134947947
methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 10875924
ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate
CID 100974764
ethyl 2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]acetate
CID 101088600
methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5R)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 102315952
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 14300423
(1S,7aS)-4-(benzenesulfonylmethyl)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 22796900
(1S,7aS)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 22796902
(7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 22796906

Frequently Asked Questions

What is the IUPAC name of (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one?
The IUPAC name of (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one (CID 10745127) is (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one.
What is the SMILES notation for (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one?
The canonical SMILES for (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)O[C@](C)(CC(=O)CS(=O)(=O)c4ccccc4)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one?
The InChIKey is FGMBYBQAASZPND-BZFWCPLVSA-N. The full InChI is InChI=1S/C32H48O5S/c1-22(2)10-9-11-23(3)27-15-16-28-26-14-17-30(34)37-32(5,29(26)18-19-31(27,28)4)20-24(33)21-38(35,36)25-12-7-6-8-13-25/h6-8,12-13,22-23,26-29H,9-11,14-21H2,1-5H3/t23-,26+,27-,28+,29+,31-,32-/m1/s1.
What are the key properties of (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one?
(5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one has a molecular weight of 544.80 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one is sourced from PubChem (CID 10745127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).