(5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one

C15H26O6 — CID 166953541

IUPAC(5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one
SMILESCCC(C)(O)O[C@@H]1CO[C@]2(COC(C)(CC)O2)C(=O)[C@@H]1C
InChIInChI=1S/C15H26O6/c1-6-13(4,17)20-11-8-18-15(12(16)10(11)3)9-19-14(5,7-2)21-15/h10-11,17H,6-9H2,1-5H3/t10-,11-,13?,14?,15+/m1/s1
InChIKeySRWNWABOPWOQEU-JOGVDJPQSA-N
MW302.37 g/mol
LogP1.59
Rot. Bonds4

About (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one

(5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one (PubChem CID 166953541) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one
PubChem CID166953541
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one
SMILESCCC(C)(O)O[C@@H]1CO[C@]2(COC(C)(CC)O2)C(=O)[C@@H]1C
InChIInChI=1S/C15H26O6/c1-6-13(4,17)20-11-8-18-15(12(16)10(11)3)9-19-14(5,7-2)21-15/h10-11,17H,6-9H2,1-5H3/t10-,11-,13?,14?,15+/m1/s1
InChIKeySRWNWABOPWOQEU-JOGVDJPQSA-N
XLogP1.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one?
The IUPAC name of (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one (CID 166953541) is (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one?
The canonical SMILES for (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one is CCC(C)(O)O[C@@H]1CO[C@]2(COC(C)(CC)O2)C(=O)[C@@H]1C.
What is the InChIKey of (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one?
The InChIKey is SRWNWABOPWOQEU-JOGVDJPQSA-N. The full InChI is InChI=1S/C15H26O6/c1-6-13(4,17)20-11-8-18-15(12(16)10(11)3)9-19-14(5,7-2)21-15/h10-11,17H,6-9H2,1-5H3/t10-,11-,13?,14?,15+/m1/s1.
What are the key properties of (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one?
(5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one has a molecular weight of 302.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8S)-2-ethyl-8-(2-hydroxybutan-2-yloxy)-2,7-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one is sourced from PubChem (CID 166953541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).