(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one

C10H16O4 — CID 25156436

IUPAC(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESC[C@H]1OC(=O)CC[C@H](O)C/C=C\[C@H]1O
InChIInChI=1S/C10H16O4/c1-7-9(12)4-2-3-8(11)5-6-10(13)14-7/h2,4,7-9,11-12H,3,5-6H2,1H3/b4-2-/t7-,8-,9-/m1/s1
InChIKeyYTPQADMIIIZGDS-UJNGWYBVSA-N
MW200.23 g/mol
LogP0.38
Rot. Bonds

About (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one

(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 25156436) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID25156436
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESC[C@H]1OC(=O)CC[C@H](O)C/C=C\[C@H]1O
InChIInChI=1S/C10H16O4/c1-7-9(12)4-2-3-8(11)5-6-10(13)14-7/h2,4,7-9,11-12H,3,5-6H2,1H3/b4-2-/t7-,8-,9-/m1/s1
InChIKeyYTPQADMIIIZGDS-UJNGWYBVSA-N
XLogP0.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 25156436) is (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one is C[C@H]1OC(=O)CC[C@H](O)C/C=C\[C@H]1O.
What is the InChIKey of (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is YTPQADMIIIZGDS-UJNGWYBVSA-N. The full InChI is InChI=1S/C10H16O4/c1-7-9(12)4-2-3-8(11)5-6-10(13)14-7/h2,4,7-9,11-12H,3,5-6H2,1H3/b4-2-/t7-,8-,9-/m1/s1.
What are the key properties of (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 200.23 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 25156436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).