(3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one

C21H26O3S — CID 139190890

IUPAC(3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESC=C(C)[C@H]1CCC(C)=C1[C@@H]1OC(=O)[C@H](CSc2ccccc2)[C@H]1CO
InChIInChI=1S/C21H26O3S/c1-13(2)16-10-9-14(3)19(16)20-17(11-22)18(21(23)24-20)12-25-15-7-5-4-6-8-15/h4-8,16-18,20,22H,1,9-12H2,2-3H3/t16-,17-,18-,20-/m1/s1
InChIKeySFJFFADUXXZWAN-SOAMZJECSA-N
MW358.50 g/mol
LogP4.23
Rot. Bonds6

About (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one

(3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one (PubChem CID 139190890) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
PubChem CID139190890
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name(3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESC=C(C)[C@H]1CCC(C)=C1[C@@H]1OC(=O)[C@H](CSc2ccccc2)[C@H]1CO
InChIInChI=1S/C21H26O3S/c1-13(2)16-10-9-14(3)19(16)20-17(11-22)18(21(23)24-20)12-25-15-7-5-4-6-8-15/h4-8,16-18,20,22H,1,9-12H2,2-3H3/t16-,17-,18-,20-/m1/s1
InChIKeySFJFFADUXXZWAN-SOAMZJECSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.23
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

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
(3S,3aS,9R,9aS,9bS)-3-[(4-fluorophenyl)sulfanylmethyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 177645347
(3S,3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 177653491
methyl 7-[(1S,2R)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentyl]heptanoate
CID 132262437
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
(3R,3aS,4S,6aS,9R,9aS,9bS)-4-hydroxy-9-methyl-6-methylidene-3-(phenylsulfanylmethyl)-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 101950833
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 135010073
(3S,4R,5S)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 139190889
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The IUPAC name of (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one (CID 139190890) is (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one is C=C(C)[C@H]1CCC(C)=C1[C@@H]1OC(=O)[C@H](CSc2ccccc2)[C@H]1CO.
What is the InChIKey of (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The InChIKey is SFJFFADUXXZWAN-SOAMZJECSA-N. The full InChI is InChI=1S/C21H26O3S/c1-13(2)16-10-9-14(3)19(16)20-17(11-22)18(21(23)24-20)12-25-15-7-5-4-6-8-15/h4-8,16-18,20,22H,1,9-12H2,2-3H3/t16-,17-,18-,20-/m1/s1.
What are the key properties of (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one?
(3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one has a molecular weight of 358.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 139190890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).