(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane

C20H32O3S — CID 122545236

IUPAC(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane
SMILESCCC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32O3S/c1-5-10-19-18(16(4)20(23-19)13-15(3)6-2)14-24(21,22)17-11-8-7-9-12-17/h7-9,11-12,15-16,18-20H,5-6,10,13-14H2,1-4H3/t15-,16-,18-,19+,20-/m1/s1
InChIKeyABQVNFBIVDPDBM-CVYSASLGSA-N
MW352.54 g/mol
LogP4.72
Rot. Bonds8

About (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane

(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane (PubChem CID 122545236) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane
PubChem CID122545236
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane
SMILESCCC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32O3S/c1-5-10-19-18(16(4)20(23-19)13-15(3)6-2)14-24(21,22)17-11-8-7-9-12-17/h7-9,11-12,15-16,18-20H,5-6,10,13-14H2,1-4H3/t15-,16-,18-,19+,20-/m1/s1
InChIKeyABQVNFBIVDPDBM-CVYSASLGSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane with MolForge

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Related Compounds

(4R,6S)-2-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxane
CID 118180393
(2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 134598839
(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium
CID 158730822
(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 58370605
3-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 161020325
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride
CID 158678936
(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 58077654
(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol
CID 161462593
(2R,3R)-2-(benzenesulfonyl)-3-propyloxirane
CID 14532898
3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 159153718
2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 157192159
(2S,4S)-2-(benzenesulfonylmethyl)-4-propyloxolane
CID 102328367

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane?
The IUPAC name of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane (CID 122545236) is (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane.
What is the SMILES notation for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane?
The canonical SMILES for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane is CCC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane?
The InChIKey is ABQVNFBIVDPDBM-CVYSASLGSA-N. The full InChI is InChI=1S/C20H32O3S/c1-5-10-19-18(16(4)20(23-19)13-15(3)6-2)14-24(21,22)17-11-8-7-9-12-17/h7-9,11-12,15-16,18-20H,5-6,10,13-14H2,1-4H3/t15-,16-,18-,19+,20-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane?
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane has a molecular weight of 352.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane is sourced from PubChem (CID 122545236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).