(3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)

C15H26O7 — CID 159892024

IUPAC(3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)
SMILESC[C@@H]1COC(=O)C1.C[C@@H]1COC(=O)C1.C[C@H](CO)CC(=O)O
InChIInChI=1S/C5H10O3.2C5H8O2/c1-4(3-6)2-5(7)8;2*1-4-2-5(6)7-3-4/h4,6H,2-3H2,1H3,(H,7,8);2*4H,2-3H2,1H3/t3*4-/m000/s1
InChIKeyNUWILWDCUAZZBC-MOBQZEGBSA-N
MW318.37 g/mol
LogP1.23
Rot. Bonds3

About (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)

(3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one) (PubChem CID 159892024) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one).

Molecular Properties

Compound Name(3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)
PubChem CID159892024
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name(3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)
SMILESC[C@@H]1COC(=O)C1.C[C@@H]1COC(=O)C1.C[C@H](CO)CC(=O)O
InChIInChI=1S/C5H10O3.2C5H8O2/c1-4(3-6)2-5(7)8;2*1-4-2-5(6)7-3-4/h4,6H,2-3H2,1H3,(H,7,8);2*4H,2-3H2,1H3/t3*4-/m000/s1
InChIKeyNUWILWDCUAZZBC-MOBQZEGBSA-N
XLogP1.23
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
methane;5-methyloxan-2-one;4-methyloxolan-2-one
CID 160997869
(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one
CID 45096478
(4S)-4-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
CID 58158380
(6S)-6-methyloxepan-2-one
CID 14866717
8-hydroxy-3,7-dimethyloctanoic acid
CID 22035520
4-(1-hydroxyethyl)oxolan-2-one
CID 12664706
4,4-dimethyloxan-2-one;4-methyloxolan-2-one
CID 142966420
4-propan-2-yloxolan-2-one
CID 10997052
4-(1-hydroxy-2-methylpropyl)oxolan-2-one
CID 74342868
strontium;hydride;3-methylpentanedioic acid
CID 173490798

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)?
The IUPAC name of (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one) (CID 159892024) is (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one).
What is the SMILES notation for (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)?
The canonical SMILES for (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one) is C[C@@H]1COC(=O)C1.C[C@@H]1COC(=O)C1.C[C@H](CO)CC(=O)O.
What is the InChIKey of (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)?
The InChIKey is NUWILWDCUAZZBC-MOBQZEGBSA-N. The full InChI is InChI=1S/C5H10O3.2C5H8O2/c1-4(3-6)2-5(7)8;2*1-4-2-5(6)7-3-4/h4,6H,2-3H2,1H3,(H,7,8);2*4H,2-3H2,1H3/t3*4-/m000/s1.
What are the key properties of (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)?
(3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one) has a molecular weight of 318.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one) is sourced from PubChem (CID 159892024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).