(3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one

C11H14O6 — CID 139588216

IUPAC(3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one
SMILESCC1OC1/C=C/C(=O)[C@]1(O)C(=O)OC[C@H]1CO
InChIInChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(13)11(15)7(4-12)5-16-10(11)14/h2-3,6-8,12,15H,4-5H2,1H3/b3-2+/t6?,7-,8?,11+/m1/s1
InChIKeyNDWZCKPIOWDQOR-TXFFKRDHSA-N
MW242.23 g/mol
LogP-1.20
Rot. Bonds4

About (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one

(3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one (PubChem CID 139588216) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one
PubChem CID139588216
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one
SMILESCC1OC1/C=C/C(=O)[C@]1(O)C(=O)OC[C@H]1CO
InChIInChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(13)11(15)7(4-12)5-16-10(11)14/h2-3,6-8,12,15H,4-5H2,1H3/b3-2+/t6?,7-,8?,11+/m1/s1
InChIKeyNDWZCKPIOWDQOR-TXFFKRDHSA-N
XLogP-1.20
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one?
The IUPAC name of (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one (CID 139588216) is (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one is CC1OC1/C=C/C(=O)[C@]1(O)C(=O)OC[C@H]1CO.
What is the InChIKey of (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one?
The InChIKey is NDWZCKPIOWDQOR-TXFFKRDHSA-N. The full InChI is InChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(13)11(15)7(4-12)5-16-10(11)14/h2-3,6-8,12,15H,4-5H2,1H3/b3-2+/t6?,7-,8?,11+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one?
(3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one has a molecular weight of 242.23 g/mol, XLogP of -1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-(3-methyloxiran-2-yl)prop-2-enoyl]oxolan-2-one is sourced from PubChem (CID 139588216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).