(4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one

C10H16O6 — CID 15031419

IUPAC(4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one
SMILESCOCO[C@H]1C=C(CO)C(=O)[C@@H]1OCOC
InChIInChI=1S/C10H16O6/c1-13-5-15-8-3-7(4-11)9(12)10(8)16-6-14-2/h3,8,10-11H,4-6H2,1-2H3/t8-,10+/m0/s1
InChIKeyYCCJYPBYARTNRY-WCBMZHEXSA-N
MW232.23 g/mol
LogP-0.53
Rot. Bonds7

About (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one

(4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one (PubChem CID 15031419) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one
PubChem CID15031419
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one
SMILESCOCO[C@H]1C=C(CO)C(=O)[C@@H]1OCOC
InChIInChI=1S/C10H16O6/c1-13-5-15-8-3-7(4-11)9(12)10(8)16-6-14-2/h3,8,10-11H,4-6H2,1-2H3/t8-,10+/m0/s1
InChIKeyYCCJYPBYARTNRY-WCBMZHEXSA-N
XLogP-0.53
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one (CID 15031419) is (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one is COCO[C@H]1C=C(CO)C(=O)[C@@H]1OCOC.
What is the InChIKey of (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one?
The InChIKey is YCCJYPBYARTNRY-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H16O6/c1-13-5-15-8-3-7(4-11)9(12)10(8)16-6-14-2/h3,8,10-11H,4-6H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one?
(4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one has a molecular weight of 232.23 g/mol, XLogP of -0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(hydroxymethyl)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one is sourced from PubChem (CID 15031419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).