(1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one

C14H22O3 — CID 42625153

IUPAC(1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one
SMILESCC1(C)C[C@@H]2[C@@H]3CC[C@@H](O)[C@@](C)(O3)C(=O)C[C@H]21
InChIInChI=1S/C14H22O3/c1-13(2)7-8-9(13)6-12(16)14(3)11(15)5-4-10(8)17-14/h8-11,15H,4-7H2,1-3H3/t8-,9+,10-,11+,14+/m0/s1
InChIKeyXTBAZDAJWGCPOD-ZRDGONRFSA-N
MW238.33 g/mol
LogP1.92
Rot. Bonds

About (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one

(1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one (PubChem CID 42625153) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one
PubChem CID42625153
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one
SMILESCC1(C)C[C@@H]2[C@@H]3CC[C@@H](O)[C@@](C)(O3)C(=O)C[C@H]21
InChIInChI=1S/C14H22O3/c1-13(2)7-8-9(13)6-12(16)14(3)11(15)5-4-10(8)17-14/h8-11,15H,4-7H2,1-3H3/t8-,9+,10-,11+,14+/m0/s1
InChIKeyXTBAZDAJWGCPOD-ZRDGONRFSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one with MolForge

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Related Compounds

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CID 88709030
(1R,2R,5S)-4,4-dimethylbicyclo[3.2.0]heptan-2-ol
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(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione
CID 90835282
(8S,9R,10R,13S,14S)-5-fluoro-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one?
The IUPAC name of (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one (CID 42625153) is (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one.
What is the SMILES notation for (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one?
The canonical SMILES for (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one is CC1(C)C[C@@H]2[C@@H]3CC[C@@H](O)[C@@](C)(O3)C(=O)C[C@H]21.
What is the InChIKey of (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one?
The InChIKey is XTBAZDAJWGCPOD-ZRDGONRFSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2)7-8-9(13)6-12(16)14(3)11(15)5-4-10(8)17-14/h8-11,15H,4-7H2,1-3H3/t8-,9+,10-,11+,14+/m0/s1.
What are the key properties of (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one?
(1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one has a molecular weight of 238.33 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one is sourced from PubChem (CID 42625153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).