2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)

C27H42O11 — CID 88832171

IUPAC2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)
SMILESCC1CC2OC2CC1C(=O)O.CC1CC2OC2CC1C(=O)O.CC1CC2OC2CC1C(=O)OCC(O)CO
InChIInChI=1S/C11H18O5.2C8H12O3/c1-6-2-9-10(16-9)3-8(6)11(14)15-5-7(13)4-12;2*1-4-2-6-7(11-6)3-5(4)8(9)10/h6-10,12-13H,2-5H2,1H3;2*4-7H,2-3H2,1H3,(H,9,10)
InChIKeyHATRVHPQKRDJFA-UHFFFAOYSA-N
MW542.62 g/mol
LogP1.47
Rot. Bonds6

About 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)

2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid) (PubChem CID 88832171) has the molecular formula C27H42O11 and a molecular weight of 542.62 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid).

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)
PubChem CID88832171
Molecular FormulaC27H42O11
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)
SMILESCC1CC2OC2CC1C(=O)O.CC1CC2OC2CC1C(=O)O.CC1CC2OC2CC1C(=O)OCC(O)CO
InChIInChI=1S/C11H18O5.2C8H12O3/c1-6-2-9-10(16-9)3-8(6)11(14)15-5-7(13)4-12;2*1-4-2-6-7(11-6)3-5(4)8(9)10/h6-10,12-13H,2-5H2,1H3;2*4-7H,2-3H2,1H3,(H,9,10)
InChIKeyHATRVHPQKRDJFA-UHFFFAOYSA-N
XLogP1.47
TPSA178.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)?
The IUPAC name of 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid) (CID 88832171) is 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid).
What is the SMILES notation for 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)?
The canonical SMILES for 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid) is CC1CC2OC2CC1C(=O)O.CC1CC2OC2CC1C(=O)O.CC1CC2OC2CC1C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)?
The InChIKey is HATRVHPQKRDJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5.2C8H12O3/c1-6-2-9-10(16-9)3-8(6)11(14)15-5-7(13)4-12;2*1-4-2-6-7(11-6)3-5(4)8(9)10/h6-10,12-13H,2-5H2,1H3;2*4-7H,2-3H2,1H3,(H,9,10).
What are the key properties of 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid)?
2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid) has a molecular weight of 542.62 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid) is sourced from PubChem (CID 88832171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).