(1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one

C15H22O3 — CID 118722530

IUPAC(1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one
SMILESCC1=C[C@]2(C(C)(C)O)C[C@]3(OC2=O)[C@@H](C)CC[C@@H]13
InChIInChI=1S/C15H22O3/c1-9-7-14(13(3,4)17)8-15(18-12(14)16)10(2)5-6-11(9)15/h7,10-11,17H,5-6,8H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKeyUHWGHSHQYHMIOP-GVARAGBVSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds1

About (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one

(1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one (PubChem CID 118722530) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one.

Molecular Properties

Compound Name(1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one
PubChem CID118722530
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one
SMILESCC1=C[C@]2(C(C)(C)O)C[C@]3(OC2=O)[C@@H](C)CC[C@@H]13
InChIInChI=1S/C15H22O3/c1-9-7-14(13(3,4)17)8-15(18-12(14)16)10(2)5-6-11(9)15/h7,10-11,17H,5-6,8H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKeyUHWGHSHQYHMIOP-GVARAGBVSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
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,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one?
The IUPAC name of (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one (CID 118722530) is (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one.
What is the SMILES notation for (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one?
The canonical SMILES for (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one is CC1=C[C@]2(C(C)(C)O)C[C@]3(OC2=O)[C@@H](C)CC[C@@H]13.
What is the InChIKey of (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one?
The InChIKey is UHWGHSHQYHMIOP-GVARAGBVSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-7-14(13(3,4)17)8-15(18-12(14)16)10(2)5-6-11(9)15/h7,10-11,17H,5-6,8H2,1-4H3/t10-,11-,14-,15-/m0/s1.
What are the key properties of (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one?
(1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8S)-8-(2-hydroxypropan-2-yl)-2,6-dimethyl-10-oxatricyclo[6.2.1.01,5]undec-6-en-9-one is sourced from PubChem (CID 118722530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).