(1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one

C14H20O3 — CID 10489990

IUPAC(1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
SMILESCC[C@H](O)[C@]12CCC[C@H](C1=O)[C@]1(C)C=C[C@H]2O1
InChIInChI=1S/C14H20O3/c1-3-10(15)14-7-4-5-9(12(14)16)13(2)8-6-11(14)17-13/h6,8-11,15H,3-5,7H2,1-2H3/t9-,10+,11-,13+,14+/m1/s1
InChIKeyJPHXBLJEQDJMPJ-QXJJFIIZSA-N
MW236.31 g/mol
LogP1.84
Rot. Bonds2

About (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one

(1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one (PubChem CID 10489990) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one.

Molecular Properties

Compound Name(1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
PubChem CID10489990
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
SMILESCC[C@H](O)[C@]12CCC[C@H](C1=O)[C@]1(C)C=C[C@H]2O1
InChIInChI=1S/C14H20O3/c1-3-10(15)14-7-4-5-9(12(14)16)13(2)8-6-11(14)17-13/h6,8-11,15H,3-5,7H2,1-2H3/t9-,10+,11-,13+,14+/m1/s1
InChIKeyJPHXBLJEQDJMPJ-QXJJFIIZSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.84
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,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The IUPAC name of (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one (CID 10489990) is (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one.
What is the SMILES notation for (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The canonical SMILES for (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one is CC[C@H](O)[C@]12CCC[C@H](C1=O)[C@]1(C)C=C[C@H]2O1.
What is the InChIKey of (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The InChIKey is JPHXBLJEQDJMPJ-QXJJFIIZSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-10(15)14-7-4-5-9(12(14)16)13(2)8-6-11(14)17-13/h6,8-11,15H,3-5,7H2,1-2H3/t9-,10+,11-,13+,14+/m1/s1.
What are the key properties of (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
(1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one has a molecular weight of 236.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S)-1-[(1S)-1-hydroxypropyl]-5-methyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one is sourced from PubChem (CID 10489990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).