9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one

C15H22O3 — CID 163182045

IUPAC9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
SMILESC=C1C2C(=O)OCC3C2C(O)(C(C)C)CCC13C
InChIInChI=1S/C15H22O3/c1-8(2)15(17)6-5-14(4)9(3)11-12(15)10(14)7-18-13(11)16/h8,10-12,17H,3,5-7H2,1-2,4H3
InChIKeyZMBFPDXZPOYLBF-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.15
Rot. Bonds1

About 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one

9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one (PubChem CID 163182045) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one.

Molecular Properties

Compound Name9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
PubChem CID163182045
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
SMILESC=C1C2C(=O)OCC3C2C(O)(C(C)C)CCC13C
InChIInChI=1S/C15H22O3/c1-8(2)15(17)6-5-14(4)9(3)11-12(15)10(14)7-18-13(11)16/h8,10-12,17H,3,5-7H2,1-2,4H3
InChIKeyZMBFPDXZPOYLBF-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one
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CID 162817009
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(2R,5S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
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CID 162961959
(1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one
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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The IUPAC name of 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one (CID 163182045) is 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one.
What is the SMILES notation for 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The canonical SMILES for 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one is C=C1C2C(=O)OCC3C2C(O)(C(C)C)CCC13C.
What is the InChIKey of 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The InChIKey is ZMBFPDXZPOYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)15(17)6-5-14(4)9(3)11-12(15)10(14)7-18-13(11)16/h8,10-12,17H,3,5-7H2,1-2,4H3.
What are the key properties of 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one is sourced from PubChem (CID 163182045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).