(2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one

C10H13ClO4 — CID 25111598

IUPAC(2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
SMILESC[C@H]1OC(=O)/C=C\[C@H](O)/C=C/C(Cl)[C@H]1O
InChIInChI=1S/C10H13ClO4/c1-6-10(14)8(11)4-2-7(12)3-5-9(13)15-6/h2-8,10,12,14H,1H3/b4-2+,5-3-/t6-,7-,8?,10+/m1/s1
InChIKeyIIIFVUMJBALUGH-NMTNZHRMSA-N
MW232.66 g/mol
LogP0.37
Rot. Bonds

About (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one

(2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one (PubChem CID 25111598) has the molecular formula C10H13ClO4 and a molecular weight of 232.66 g/mol. Its IUPAC name is (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
PubChem CID25111598
Molecular FormulaC10H13ClO4
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name(2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
SMILESC[C@H]1OC(=O)/C=C\[C@H](O)/C=C/C(Cl)[C@H]1O
InChIInChI=1S/C10H13ClO4/c1-6-10(14)8(11)4-2-7(12)3-5-9(13)15-6/h2-8,10,12,14H,1H3/b4-2+,5-3-/t6-,7-,8?,10+/m1/s1
InChIKeyIIIFVUMJBALUGH-NMTNZHRMSA-N
XLogP0.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The IUPAC name of (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one (CID 25111598) is (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one.
What is the SMILES notation for (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The canonical SMILES for (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one is C[C@H]1OC(=O)/C=C\[C@H](O)/C=C/C(Cl)[C@H]1O.
What is the InChIKey of (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The InChIKey is IIIFVUMJBALUGH-NMTNZHRMSA-N. The full InChI is InChI=1S/C10H13ClO4/c1-6-10(14)8(11)4-2-7(12)3-5-9(13)15-6/h2-8,10,12,14H,1H3/b4-2+,5-3-/t6-,7-,8?,10+/m1/s1.
What are the key properties of (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
(2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one has a molecular weight of 232.66 g/mol, XLogP of 0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5E,7S,8Z)-4-chloro-3,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one is sourced from PubChem (CID 25111598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).