(1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one

C15H22O3 — CID 166630115

IUPAC(1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one
SMILESCC1=C2C[C@H](C(C)C)C[C@@H]3O[C@@]2(CC1=O)[C@@]3(C)O
InChIInChI=1S/C15H22O3/c1-8(2)10-5-11-9(3)12(16)7-15(11)14(4,17)13(6-10)18-15/h8,10,13,17H,5-7H2,1-4H3/t10-,13-,14-,15+/m0/s1
InChIKeyUMTWKCUGFHLZEA-FBUXBERBSA-N
MW250.34 g/mol
LogP2.23
Rot. Bonds1

About (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one

(1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one (PubChem CID 166630115) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one.

Molecular Properties

Compound Name(1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one
PubChem CID166630115
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one
SMILESCC1=C2C[C@H](C(C)C)C[C@@H]3O[C@@]2(CC1=O)[C@@]3(C)O
InChIInChI=1S/C15H22O3/c1-8(2)10-5-11-9(3)12(16)7-15(11)14(4,17)13(6-10)18-15/h8,10,13,17H,5-7H2,1-4H3/t10-,13-,14-,15+/m0/s1
InChIKeyUMTWKCUGFHLZEA-FBUXBERBSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one?
The IUPAC name of (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one (CID 166630115) is (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one.
What is the SMILES notation for (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one?
The canonical SMILES for (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one is CC1=C2C[C@H](C(C)C)C[C@@H]3O[C@@]2(CC1=O)[C@@]3(C)O.
What is the InChIKey of (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one?
The InChIKey is UMTWKCUGFHLZEA-FBUXBERBSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)10-5-11-9(3)12(16)7-15(11)14(4,17)13(6-10)18-15/h8,10,13,17H,5-7H2,1-4H3/t10-,13-,14-,15+/m0/s1.
What are the key properties of (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one?
(1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one is sourced from PubChem (CID 166630115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).