(1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one

C18H22O5S — CID 101147862

IUPAC(1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCCOCO[C@H]1CCCC2=CC(=O)[C@H](S(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C18H22O5S/c1-2-22-12-23-16-10-6-7-13-11-15(19)18(17(13)16)24(20,21)14-8-4-3-5-9-14/h3-5,8-9,11,16-18H,2,6-7,10,12H2,1H3/t16-,17+,18-/m0/s1
InChIKeyCIFABZOWTKISFP-KSZLIROESA-N
MW350.44 g/mol
LogP2.52
Rot. Bonds6

About (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one

(1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 101147862) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID101147862
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCCOCO[C@H]1CCCC2=CC(=O)[C@H](S(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C18H22O5S/c1-2-22-12-23-16-10-6-7-13-11-15(19)18(17(13)16)24(20,21)14-8-4-3-5-9-14/h3-5,8-9,11,16-18H,2,6-7,10,12H2,1H3/t16-,17+,18-/m0/s1
InChIKeyCIFABZOWTKISFP-KSZLIROESA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one with MolForge

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Related Compounds

9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one
CID 10569019
4-(Benzenesulfonyl)-5-cyclohexyloxolan-2-one
CID 13865191
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
(6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134877797
(6S,6aS)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134935315
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
CID 164675972
(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 166440200

Frequently Asked Questions

What is the IUPAC name of (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one (CID 101147862) is (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one is CCOCO[C@H]1CCCC2=CC(=O)[C@H](S(=O)(=O)c3ccccc3)[C@H]21.
What is the InChIKey of (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is CIFABZOWTKISFP-KSZLIROESA-N. The full InChI is InChI=1S/C18H22O5S/c1-2-22-12-23-16-10-6-7-13-11-15(19)18(17(13)16)24(20,21)14-8-4-3-5-9-14/h3-5,8-9,11,16-18H,2,6-7,10,12H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one?
(1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 350.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,7aR)-1-(benzenesulfonyl)-7-(ethoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 101147862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).