(6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one

C11H20O3 — CID 68861388

IUPAC(6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one
SMILESCCC[C@@]1(CO)CCC(C)(C)C(=O)O1
InChIInChI=1S/C11H20O3/c1-4-5-11(8-12)7-6-10(2,3)9(13)14-11/h12H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyDSWAEGYDONHCRB-NSHDSACASA-N
MW200.28 g/mol
LogP1.88
Rot. Bonds3

About (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one

(6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one (PubChem CID 68861388) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one.

Molecular Properties

Compound Name(6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one
PubChem CID68861388
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one
SMILESCCC[C@@]1(CO)CCC(C)(C)C(=O)O1
InChIInChI=1S/C11H20O3/c1-4-5-11(8-12)7-6-10(2,3)9(13)14-11/h12H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyDSWAEGYDONHCRB-NSHDSACASA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one?
The IUPAC name of (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one (CID 68861388) is (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one.
What is the SMILES notation for (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one?
The canonical SMILES for (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one is CCC[C@@]1(CO)CCC(C)(C)C(=O)O1.
What is the InChIKey of (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one?
The InChIKey is DSWAEGYDONHCRB-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O3/c1-4-5-11(8-12)7-6-10(2,3)9(13)14-11/h12H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one?
(6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one has a molecular weight of 200.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one is sourced from PubChem (CID 68861388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).