(1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one

C15H24O3 — CID 139590767

IUPAC(1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one
SMILESC[C@@H]1C(=O)CCC(C)(C)[C@]12CC=C(CO)[C@@H](O)C2
InChIInChI=1S/C15H24O3/c1-10-12(17)5-6-14(2,3)15(10)7-4-11(9-16)13(18)8-15/h4,10,13,16,18H,5-9H2,1-3H3/t10-,13+,15+/m1/s1
InChIKeyIGRNLIKXFWTOFX-DGFSRKRXSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one

(1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one (PubChem CID 139590767) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one.

Molecular Properties

Compound Name(1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one
PubChem CID139590767
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one
SMILESC[C@@H]1C(=O)CCC(C)(C)[C@]12CC=C(CO)[C@@H](O)C2
InChIInChI=1S/C15H24O3/c1-10-12(17)5-6-14(2,3)15(10)7-4-11(9-16)13(18)8-15/h4,10,13,16,18H,5-9H2,1-3H3/t10-,13+,15+/m1/s1
InChIKeyIGRNLIKXFWTOFX-DGFSRKRXSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one?
The IUPAC name of (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one (CID 139590767) is (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one.
What is the SMILES notation for (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one?
The canonical SMILES for (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one is C[C@@H]1C(=O)CCC(C)(C)[C@]12CC=C(CO)[C@@H](O)C2.
What is the InChIKey of (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one?
The InChIKey is IGRNLIKXFWTOFX-DGFSRKRXSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-12(17)5-6-14(2,3)15(10)7-4-11(9-16)13(18)8-15/h4,10,13,16,18H,5-9H2,1-3H3/t10-,13+,15+/m1/s1.
What are the key properties of (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one?
(1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one is sourced from PubChem (CID 139590767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).