8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one

C15H22O3 — CID 14191400

IUPAC8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one
SMILESCC1=CC(=O)C2(CC3(O)C(C)CCC13)OC2(C)C
InChIInChI=1S/C15H22O3/c1-9-7-12(16)15(13(3,4)18-15)8-14(17)10(2)5-6-11(9)14/h7,10-11,17H,5-6,8H2,1-4H3
InChIKeyQKVASKAIMFWWHV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.23
Rot. Bonds

About 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one

8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one (PubChem CID 14191400) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one.

Molecular Properties

Compound Name8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one
PubChem CID14191400
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one
SMILESCC1=CC(=O)C2(CC3(O)C(C)CCC13)OC2(C)C
InChIInChI=1S/C15H22O3/c1-9-7-12(16)15(13(3,4)18-15)8-14(17)10(2)5-6-11(9)14/h7,10-11,17H,5-6,8H2,1-4H3
InChIKeyQKVASKAIMFWWHV-UHFFFAOYSA-N
XLogP2.23
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol
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(1S,5R,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol
CID 138113435
[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
CID 163024338
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
4,5-dimethylspiro[2.4]hept-5-en-7-one
CID 102097578
5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
CID 163045523
(2R)-2-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-2H-furan-5-one
CID 24766436
(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one
CID 177495831
(3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 6444600
(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 15627966
(2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one
CID 163002488
2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one
CID 163002487

Frequently Asked Questions

What is the IUPAC name of 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one?
The IUPAC name of 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one (CID 14191400) is 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one.
What is the SMILES notation for 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one?
The canonical SMILES for 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one is CC1=CC(=O)C2(CC3(O)C(C)CCC13)OC2(C)C.
What is the InChIKey of 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one?
The InChIKey is QKVASKAIMFWWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-7-12(16)15(13(3,4)18-15)8-14(17)10(2)5-6-11(9)14/h7,10-11,17H,5-6,8H2,1-4H3.
What are the key properties of 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one?
8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one has a molecular weight of 250.34 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one is sourced from PubChem (CID 14191400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).