(3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one

C10H18O3 — CID 10081129

IUPAC(3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C(=O)OC[C@H]1C(C)(C)O
InChIInChI=1S/C10H18O3/c1-6(2)8-7(10(3,4)12)5-13-9(8)11/h6-8,12H,5H2,1-4H3/t7-,8+/m1/s1
InChIKeyINHXWOBGVLQKOE-SFYZADRCSA-N
MW186.25 g/mol
LogP1.20
Rot. Bonds2

About (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one

(3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one (PubChem CID 10081129) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one
PubChem CID10081129
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C(=O)OC[C@H]1C(C)(C)O
InChIInChI=1S/C10H18O3/c1-6(2)8-7(10(3,4)12)5-13-9(8)11/h6-8,12H,5H2,1-4H3/t7-,8+/m1/s1
InChIKeyINHXWOBGVLQKOE-SFYZADRCSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one (CID 10081129) is (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one is CC(C)[C@@H]1C(=O)OC[C@H]1C(C)(C)O.
What is the InChIKey of (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one?
The InChIKey is INHXWOBGVLQKOE-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O3/c1-6(2)8-7(10(3,4)12)5-13-9(8)11/h6-8,12H,5H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one?
(3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 10081129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).