(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one

C22H32O5S — CID 164675972

IUPAC(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
SMILESC=C(CCC[C@]1(C)C(=O)C[C@@H](C)C[C@H]1OCOC)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H32O5S/c1-17(15-28(24,25)19-10-6-5-7-11-19)9-8-12-22(3)20(23)13-18(2)14-21(22)27-16-26-4/h5-7,10-11,18,21H,1,8-9,12-16H2,2-4H3/t18-,21-,22-/m1/s1
InChIKeyZDPYWJBQBDHMGD-STZQEDGTSA-N
MW408.56 g/mol
LogP4.18
Rot. Bonds10

About (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one

(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one (PubChem CID 164675972) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
PubChem CID164675972
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
SMILESC=C(CCC[C@]1(C)C(=O)C[C@@H](C)C[C@H]1OCOC)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H32O5S/c1-17(15-28(24,25)19-10-6-5-7-11-19)9-8-12-22(3)20(23)13-18(2)14-21(22)27-16-26-4/h5-7,10-11,18,21H,1,8-9,12-16H2,2-4H3/t18-,21-,22-/m1/s1
InChIKeyZDPYWJBQBDHMGD-STZQEDGTSA-N
XLogP4.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpentan-2-one
CID 11730291
(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one
CID 12000346
(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 134973489
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535
(2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one
CID 164673557
6-(Benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one
CID 159387413
6-(Benzenesulfonyl)-4-methoxyhexan-2-one;6-cyclohexyl-4-methoxyhexan-2-one;methane
CID 160408834
(5R,6R)-6-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-6-phenylhexan-3-one
CID 9976705
ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate
CID 10008266
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-iodo-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10327384
4-(benzenesulfonyl)-5-[(9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]pentan-2-one
CID 11384633
trans-(2S,3R)-2-(benzenesulfonyl)-5-hydroxy-3-pentylcyclohexan-1-one
CID 49765163

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one?
The IUPAC name of (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one (CID 164675972) is (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one is C=C(CCC[C@]1(C)C(=O)C[C@@H](C)C[C@H]1OCOC)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one?
The InChIKey is ZDPYWJBQBDHMGD-STZQEDGTSA-N. The full InChI is InChI=1S/C22H32O5S/c1-17(15-28(24,25)19-10-6-5-7-11-19)9-8-12-22(3)20(23)13-18(2)14-21(22)27-16-26-4/h5-7,10-11,18,21H,1,8-9,12-16H2,2-4H3/t18-,21-,22-/m1/s1.
What are the key properties of (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one?
(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one has a molecular weight of 408.56 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 164675972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).