(3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one

C11H16O5 — CID 11276241

IUPAC(3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one
SMILESCC1OC1/C=C/[C@H](O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C11H16O5/c1-5-8(15-5)4-3-7(12)9-10(13)6(2)16-11(9)14/h3-10,12-13H,1-2H3/b4-3+/t5?,6-,7-,8?,9-,10+/m0/s1
InChIKeyCVZIBBIJVCXJQK-STHNXXGYSA-N
MW228.24 g/mol
LogP-0.39
Rot. Bonds3

About (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one

(3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one (PubChem CID 11276241) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one
PubChem CID11276241
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one
SMILESCC1OC1/C=C/[C@H](O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C11H16O5/c1-5-8(15-5)4-3-7(12)9-10(13)6(2)16-11(9)14/h3-10,12-13H,1-2H3/b4-3+/t5?,6-,7-,8?,9-,10+/m0/s1
InChIKeyCVZIBBIJVCXJQK-STHNXXGYSA-N
XLogP-0.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-one
CID 90338107
(3R)-5-[(E,1R)-3-cyclopentyl-1-hydroxyprop-2-enyl]-4-hydroxy-3-methyloxolan-2-one
CID 71158035
(3R,4R,5S)-4-hydroxy-5-methyl-3-[(2R)-2-methylbutyl]oxolan-2-one
CID 163073070
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
CID 129171742
(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one
CID 146171515
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3R,4R,5S)-5-[(1R)-3-cyclopentyl-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one
CID 67242210
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-2-oxooxan-3-yl]acetamide
CID 42627356

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one (CID 11276241) is (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one is CC1OC1/C=C/[C@H](O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one?
The InChIKey is CVZIBBIJVCXJQK-STHNXXGYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-8(15-5)4-3-7(12)9-10(13)6(2)16-11(9)14/h3-10,12-13H,1-2H3/b4-3+/t5?,6-,7-,8?,9-,10+/m0/s1.
What are the key properties of (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one?
(3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one has a molecular weight of 228.24 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one is sourced from PubChem (CID 11276241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).