(4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one

C17H30O4 — CID 102415812

IUPAC(4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one
SMILESCC1CCC(C(C)C)C(O[C@@H]2OC(=O)C[C@H]2C(C)(C)O)C1
InChIInChI=1S/C17H30O4/c1-10(2)12-7-6-11(3)8-14(12)20-16-13(17(4,5)19)9-15(18)21-16/h10-14,16,19H,6-9H2,1-5H3/t11?,12?,13-,14?,16-/m1/s1
InChIKeySQCWKYNUKODSEY-ALMDGFKOSA-N
MW298.42 g/mol
LogP3.12
Rot. Bonds4

About (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one

(4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one (PubChem CID 102415812) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one
PubChem CID102415812
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one
SMILESCC1CCC(C(C)C)C(O[C@@H]2OC(=O)C[C@H]2C(C)(C)O)C1
InChIInChI=1S/C17H30O4/c1-10(2)12-7-6-11(3)8-14(12)20-16-13(17(4,5)19)9-15(18)21-16/h10-14,16,19H,6-9H2,1-5H3/t11?,12?,13-,14?,16-/m1/s1
InChIKeySQCWKYNUKODSEY-ALMDGFKOSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one?
The IUPAC name of (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one (CID 102415812) is (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one.
What is the SMILES notation for (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one?
The canonical SMILES for (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one is CC1CCC(C(C)C)C(O[C@@H]2OC(=O)C[C@H]2C(C)(C)O)C1.
What is the InChIKey of (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one?
The InChIKey is SQCWKYNUKODSEY-ALMDGFKOSA-N. The full InChI is InChI=1S/C17H30O4/c1-10(2)12-7-6-11(3)8-14(12)20-16-13(17(4,5)19)9-15(18)21-16/h10-14,16,19H,6-9H2,1-5H3/t11?,12?,13-,14?,16-/m1/s1.
What are the key properties of (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one?
(4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one has a molecular weight of 298.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-hydroxypropan-2-yl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxolan-2-one is sourced from PubChem (CID 102415812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).