(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

C15H24O3 — CID 101242877

IUPAC(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILESCC1CC[C@H]2[C@H](C)CC[C@H]3[C@H](C)C(=O)O[C@H]1[C@@]23O
InChIInChI=1S/C15H24O3/c1-8-4-7-12-10(3)14(16)18-13-9(2)5-6-11(8)15(12,13)17/h8-13,17H,4-7H2,1-3H3/t8-,9?,10+,11+,12+,13-,15-/m1/s1
InChIKeySIFCDGSBWGVSMJ-YZHBQLGDSA-N
MW252.35 g/mol
LogP2.37
Rot. Bonds

About (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one (PubChem CID 101242877) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one.

Molecular Properties

Compound Name(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
PubChem CID101242877
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILESCC1CC[C@H]2[C@H](C)CC[C@H]3[C@H](C)C(=O)O[C@H]1[C@@]23O
InChIInChI=1S/C15H24O3/c1-8-4-7-12-10(3)14(16)18-13-9(2)5-6-11(8)15(12,13)17/h8-13,17H,4-7H2,1-3H3/t8-,9?,10+,11+,12+,13-,15-/m1/s1
InChIKeySIFCDGSBWGVSMJ-YZHBQLGDSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one with MolForge

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Related Compounds

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9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 163088026
(9R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 146157977
(1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one
CID 129439070
(1R,4S,8S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 154790380
(5R,9R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 163061293
(3R,4R,5S,8R,11R,12R,13S,16R,19R,20R,21S,24R)-4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
CID 139065675
(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(3R,3aS,6S,7R,8S,8aR)-8-hydroxy-3,6,8-trimethylspiro[3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
CID 15599887

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The IUPAC name of (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one (CID 101242877) is (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one.
What is the SMILES notation for (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The canonical SMILES for (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one is CC1CC[C@H]2[C@H](C)CC[C@H]3[C@H](C)C(=O)O[C@H]1[C@@]23O.
What is the InChIKey of (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The InChIKey is SIFCDGSBWGVSMJ-YZHBQLGDSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-4-7-12-10(3)14(16)18-13-9(2)5-6-11(8)15(12,13)17/h8-13,17H,4-7H2,1-3H3/t8-,9?,10+,11+,12+,13-,15-/m1/s1.
What are the key properties of (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one has a molecular weight of 252.35 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one is sourced from PubChem (CID 101242877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).