(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol

C9H18O3 — CID 23244374

IUPAC(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol
SMILESCC(C)(O)CC[C@H](O)[C@@]1(C)CO1
InChIInChI=1S/C9H18O3/c1-8(2,11)5-4-7(10)9(3)6-12-9/h7,10-11H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyWFIQUCUVQZAZEE-IONNQARKSA-N
MW174.24 g/mol
LogP0.69
Rot. Bonds4

About (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol

(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol (PubChem CID 23244374) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol.

Molecular Properties

Compound Name(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol
PubChem CID23244374
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol
SMILESCC(C)(O)CC[C@H](O)[C@@]1(C)CO1
InChIInChI=1S/C9H18O3/c1-8(2,11)5-4-7(10)9(3)6-12-9/h7,10-11H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyWFIQUCUVQZAZEE-IONNQARKSA-N
XLogP0.69
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol?
The IUPAC name of (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol (CID 23244374) is (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol.
What is the SMILES notation for (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol?
The canonical SMILES for (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol is CC(C)(O)CC[C@H](O)[C@@]1(C)CO1.
What is the InChIKey of (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol?
The InChIKey is WFIQUCUVQZAZEE-IONNQARKSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2,11)5-4-7(10)9(3)6-12-9/h7,10-11H,4-6H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol?
(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol has a molecular weight of 174.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol is sourced from PubChem (CID 23244374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).