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

C10H16O4 — CID 24770096

IUPAC(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESC[C@@H]1C[C@H](O)/C=C/[C@@H](O)CCC(=O)O1
InChIInChI=1S/C10H16O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-3,7-9,11-12H,4-6H2,1H3/b3-2+/t7-,8-,9-/m1/s1
InChIKeyDKWZZACTRIWLJJ-BKTAMIDGSA-N
MW200.23 g/mol
LogP0.38
Rot. Bonds

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

(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 24770096) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID24770096
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESC[C@@H]1C[C@H](O)/C=C/[C@@H](O)CCC(=O)O1
InChIInChI=1S/C10H16O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-3,7-9,11-12H,4-6H2,1H3/b3-2+/t7-,8-,9-/m1/s1
InChIKeyDKWZZACTRIWLJJ-BKTAMIDGSA-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'}

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

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Related Compounds

(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163094194
5-methyloxolan-2-one
CID 69397003
(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
(2S,4R,5E,7R,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 11805681
(8E,10S,14S)-10-hydroxy-14-methyl-1-oxacyclotetradec-8-en-2-one
CID 135056835
(4S,6R,9R)-15-chloro-6,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 163049722
(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
10-hydroxy-12-methyl-oxacyclododecane-2,5-dione
CID 74371640
cis-(10S,12R)-10-hydroxy-12-methyl-oxacyclododecane-2,5-dione
CID 24951303
6-methyloxan-2-one;5-methyloxolan-2-one
CID 142135496
(5E,7E,9E,11E,13E,15E,18S,20S,22S,23E,26S,27E,30S,32S,34S)-18,20,22,26,30,32-hexahydroxy-34-methyl-1-oxacyclotetratriaconta-5,7,9,11,13,15,23,27-octaen-2-one
CID 146683204

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 24770096) is (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is C[C@@H]1C[C@H](O)/C=C/[C@@H](O)CCC(=O)O1.
What is the InChIKey of (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is DKWZZACTRIWLJJ-BKTAMIDGSA-N. The full InChI is InChI=1S/C10H16O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-3,7-9,11-12H,4-6H2,1H3/b3-2+/t7-,8-,9-/m1/s1.
What are the key properties of (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-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,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 24770096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).