trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol

C23H28O4S — CID 102498497

IUPACtrans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol
SMILESC=C(C)[C@@]1(S(=O)(=O)c2ccccc2)CC[C@@](C)(O)C1COCc1ccccc1
InChIInChI=1S/C23H28O4S/c1-18(2)23(28(25,26)20-12-8-5-9-13-20)15-14-22(3,24)21(23)17-27-16-19-10-6-4-7-11-19/h4-13,21,24H,1,14-17H2,2-3H3/t21?,22-,23+/m1/s1
InChIKeyRVHYFDAUCCYXKG-NRSZHQCHSA-N
MW400.54 g/mol
LogP4.15
Rot. Bonds7

About trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol

trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol (PubChem CID 102498497) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol
PubChem CID102498497
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Nametrans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol
SMILESC=C(C)[C@@]1(S(=O)(=O)c2ccccc2)CC[C@@](C)(O)C1COCc1ccccc1
InChIInChI=1S/C23H28O4S/c1-18(2)23(28(25,26)20-12-8-5-9-13-20)15-14-22(3,24)21(23)17-27-16-19-10-6-4-7-11-19/h4-13,21,24H,1,14-17H2,2-3H3/t21?,22-,23+/m1/s1
InChIKeyRVHYFDAUCCYXKG-NRSZHQCHSA-N
XLogP4.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-1-(benzenesulfonyl)-3-methyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 66933196
(1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol
CID 102421456
(1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol
CID 102421455
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one
CID 122625875
acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
1-(methylamino)-3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
CID 58601842
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol?
The IUPAC name of trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol (CID 102498497) is trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol is C=C(C)[C@@]1(S(=O)(=O)c2ccccc2)CC[C@@](C)(O)C1COCc1ccccc1.
What is the InChIKey of trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol?
The InChIKey is RVHYFDAUCCYXKG-NRSZHQCHSA-N. The full InChI is InChI=1S/C23H28O4S/c1-18(2)23(28(25,26)20-12-8-5-9-13-20)15-14-22(3,24)21(23)17-27-16-19-10-6-4-7-11-19/h4-13,21,24H,1,14-17H2,2-3H3/t21?,22-,23+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol?
trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol has a molecular weight of 400.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(benzenesulfonyl)-1-methyl-2-(phenylmethoxymethyl)-3-prop-1-en-2-ylcyclopentan-1-ol is sourced from PubChem (CID 102498497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).