(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C10H16O5 — CID 163094194

IUPAC(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESC[C@H]1C[C@@H](O)/C=C/[C@@H](O)[C@@H](O)CC(=O)O1
InChIInChI=1S/C10H16O5/c1-6-4-7(11)2-3-8(12)9(13)5-10(14)15-6/h2-3,6-9,11-13H,4-5H2,1H3/b3-2+/t6-,7-,8+,9-/m0/s1
InChIKeyHWMMWMJBUOCCFZ-DNRUDHIRSA-N
MW216.23 g/mol
LogP-0.65
Rot. Bonds

About (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 163094194) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID163094194
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESC[C@H]1C[C@@H](O)/C=C/[C@@H](O)[C@@H](O)CC(=O)O1
InChIInChI=1S/C10H16O5/c1-6-4-7(11)2-3-8(12)9(13)5-10(14)15-6/h2-3,6-9,11-13H,4-5H2,1H3/b3-2+/t6-,7-,8+,9-/m0/s1
InChIKeyHWMMWMJBUOCCFZ-DNRUDHIRSA-N
XLogP-0.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 24770096
(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
(2S,4R,5E,7R,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 11805681
(2S,4R,5E,7S,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 51693582
(2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 99722447
(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
CID 131107062
(4R,7Z)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 102366589
(4R,6R,7Z,9R,10S)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 162853599
10-hydroxy-6-methyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
CID 74333830
(4S,8S,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
CID 139585365
(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
CID 139587617
(1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one
CID 71814622

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 163094194) is (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is C[C@H]1C[C@@H](O)/C=C/[C@@H](O)[C@@H](O)CC(=O)O1.
What is the InChIKey of (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is HWMMWMJBUOCCFZ-DNRUDHIRSA-N. The full InChI is InChI=1S/C10H16O5/c1-6-4-7(11)2-3-8(12)9(13)5-10(14)15-6/h2-3,6-9,11-13H,4-5H2,1H3/b3-2+/t6-,7-,8+,9-/m0/s1.
What are the key properties of (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 216.23 g/mol, XLogP of -0.65, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 163094194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).