CID 101463874

C12H18O7 — CID 101463874

IUPAC—
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)C23OO3)O1
InChIInChI=1S/C12H18O7/c1-9(2)14-6-11(17-9)12(18-19-12)8-7(5-13-11)15-10(3,4)16-8/h7-8H,5-6H2,1-4H3/t7-,8-,11+/m1/s1
InChIKeyRKGHZLBNDVJOOL-XLDPMVHQSA-N
MW274.27 g/mol
LogP0.67
Rot. Bonds

About CID 101463874

CID 101463874 (PubChem CID 101463874) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol.

Molecular Properties

Compound NameCID 101463874
PubChem CID101463874
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name—
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)C23OO3)O1
InChIInChI=1S/C12H18O7/c1-9(2)14-6-11(17-9)12(18-19-12)8-7(5-13-11)15-10(3,4)16-8/h7-8H,5-6H2,1-4H3/t7-,8-,11+/m1/s1
InChIKeyRKGHZLBNDVJOOL-XLDPMVHQSA-N
XLogP0.67
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 101463874?
The IUPAC name of CID 101463874 (CID 101463874) is not available.
What is the SMILES notation for CID 101463874?
The canonical SMILES for CID 101463874 is CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)C23OO3)O1.
What is the InChIKey of CID 101463874?
The InChIKey is RKGHZLBNDVJOOL-XLDPMVHQSA-N. The full InChI is InChI=1S/C12H18O7/c1-9(2)14-6-11(17-9)12(18-19-12)8-7(5-13-11)15-10(3,4)16-8/h7-8H,5-6H2,1-4H3/t7-,8-,11+/m1/s1.
What are the key properties of CID 101463874?
CID 101463874 has a molecular weight of 274.27 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101463874 is sourced from PubChem (CID 101463874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).