(6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one

C12H18O3 — CID 162441624

IUPAC(6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one
SMILESCC1(C)CC2(C/C(=C/O)C1=O)CC(O)C2
InChIInChI=1S/C12H18O3/c1-11(2)7-12(4-9(14)5-12)3-8(6-13)10(11)15/h6,9,13-14H,3-5,7H2,1-2H3/b8-6-
InChIKeyYRAUCRHSOTWAOJ-VURMDHGXSA-N
MW210.27 g/mol
LogP1.96
Rot. Bonds

About (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one

(6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one (PubChem CID 162441624) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one.

Molecular Properties

Compound Name(6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one
PubChem CID162441624
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one
SMILESCC1(C)CC2(C/C(=C/O)C1=O)CC(O)C2
InChIInChI=1S/C12H18O3/c1-11(2)7-12(4-9(14)5-12)3-8(6-13)10(11)15/h6,9,13-14H,3-5,7H2,1-2H3/b8-6-
InChIKeyYRAUCRHSOTWAOJ-VURMDHGXSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-((1R,4S)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl)butan-2-one
CID 12097073
4-[(1R,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one
CID 14682848
4-[(1S,4R)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one
CID 163071239
4-[4-(5-Hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one
CID 14682847
1-[4-(Hydroxymethyl)-4-methylcyclohexyl]-2-methylprop-2-en-1-one
CID 66735208
(10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one
CID 71276398
1-(3-Ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one
CID 89222276
1-[3-[2-(3-Hydroxycyclohexyl)propan-2-yl]cyclohexyl]-2-methylprop-2-en-1-one
CID 140132923
1-[4-(Hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one
CID 140538140
1-[(2E)-3-(2-hydroxyethyl)-2-(hydroxymethylidene)cyclohexyl]pentan-3-one
CID 141802620
1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone
CID 11310346
1-[(1R,3R)-3-(2-hydroxyethyl)-4-methylidenecyclohexyl]ethanone
CID 21763576

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one?
The IUPAC name of (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one (CID 162441624) is (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one.
What is the SMILES notation for (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one?
The canonical SMILES for (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one is CC1(C)CC2(C/C(=C/O)C1=O)CC(O)C2.
What is the InChIKey of (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one?
The InChIKey is YRAUCRHSOTWAOJ-VURMDHGXSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2)7-12(4-9(14)5-12)3-8(6-13)10(11)15/h6,9,13-14H,3-5,7H2,1-2H3/b8-6-.
What are the key properties of (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one?
(6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one has a molecular weight of 210.27 g/mol, XLogP of 1.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-hydroxy-6-(hydroxymethylidene)-8,8-dimethylspiro[3.5]nonan-7-one is sourced from PubChem (CID 162441624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).