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

C12H20O5 — CID 163103320

IUPAC(2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCC(C)[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O5/c1-7(2)12-11(16)9(14)5-3-8(13)4-6-10(15)17-12/h3,5,7-9,11-14,16H,4,6H2,1-2H3/b5-3+/t8-,9+,11+,12+/m0/s1
InChIKeyACOJSDCJVLNWBV-GXJYKEMOSA-N
MW244.29 g/mol
LogP-0.01
Rot. Bonds1

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

(2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 163103320) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID163103320
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCC(C)[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O5/c1-7(2)12-11(16)9(14)5-3-8(13)4-6-10(15)17-12/h3,5,7-9,11-14,16H,4,6H2,1-2H3/b5-3+/t8-,9+,11+,12+/m0/s1
InChIKeyACOJSDCJVLNWBV-GXJYKEMOSA-N
XLogP-0.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 163103320) is (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one is CC(C)[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is ACOJSDCJVLNWBV-GXJYKEMOSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(2)12-11(16)9(14)5-3-8(13)4-6-10(15)17-12/h3,5,7-9,11-14,16H,4,6H2,1-2H3/b5-3+/t8-,9+,11+,12+/m0/s1.
What are the key properties of (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 244.29 g/mol, XLogP of -0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 163103320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).