(1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one

C15H22O3 — CID 101488072

IUPAC(1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
SMILESCC1(C)OC[C@@]2(O)C(=O)C=C[C@@]3(C)CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C15H22O3/c1-13(2)10-4-6-14(3)7-5-12(16)15(17,9-18-13)11(10)8-14/h5,7,10-11,17H,4,6,8-9H2,1-3H3/t10-,11+,14-,15+/m1/s1
InChIKeyJUCOOLNFGCYGOH-BVIHXZOGSA-N
MW250.34 g/mol
LogP2.09
Rot. Bonds

About (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one

(1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one (PubChem CID 101488072) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one.

Molecular Properties

Compound Name(1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
PubChem CID101488072
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
SMILESCC1(C)OC[C@@]2(O)C(=O)C=C[C@@]3(C)CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C15H22O3/c1-13(2)10-4-6-14(3)7-5-12(16)15(17,9-18-13)11(10)8-14/h5,7,10-11,17H,4,6,8-9H2,1-3H3/t10-,11+,14-,15+/m1/s1
InChIKeyJUCOOLNFGCYGOH-BVIHXZOGSA-N
XLogP2.09
TPSA46.53 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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one with MolForge

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Related Compounds

(1S,8S,13S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134840147
(1S,8R)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134856813
(1S,8S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134964172
(1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 11844449
(1S,4R,8S,13S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 44185196
(1S,4R,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 101401092

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one?
The IUPAC name of (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one (CID 101488072) is (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one.
What is the SMILES notation for (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one?
The canonical SMILES for (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one is CC1(C)OC[C@@]2(O)C(=O)C=C[C@@]3(C)CC[C@@H]1[C@@H]2C3.
What is the InChIKey of (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one?
The InChIKey is JUCOOLNFGCYGOH-BVIHXZOGSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(2)10-4-6-14(3)7-5-12(16)15(17,9-18-13)11(10)8-14/h5,7,10-11,17H,4,6,8-9H2,1-3H3/t10-,11+,14-,15+/m1/s1.
What are the key properties of (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one?
(1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one has a molecular weight of 250.34 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one is sourced from PubChem (CID 101488072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).