16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

C22H34O3 — CID 3994900

IUPAC16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
SMILESCC1C(=O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C21
InChIInChI=1S/C22H34O3/c1-12-19-18(25-20(12)24)11-17-15-5-4-13-10-14(23)6-8-21(13,2)16(15)7-9-22(17,19)3/h12-19,23H,4-11H2,1-3H3
InChIKeyCYXUDTBTOJCCSJ-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.18
Rot. Bonds

About 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (PubChem CID 3994900) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.

Molecular Properties

Compound Name16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
PubChem CID3994900
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
SMILESCC1C(=O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C21
InChIInChI=1S/C22H34O3/c1-12-19-18(25-20(12)24)11-17-15-5-4-13-10-14(23)6-8-21(13,2)16(15)7-9-22(17,19)3/h12-19,23H,4-11H2,1-3H3
InChIKeyCYXUDTBTOJCCSJ-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one with MolForge

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Related Compounds

(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 127043922
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
CID 132561071
(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
CID 16753309
(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one
CID 71770098
(1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol
CID 58469596
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10881337
(1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 101496883
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 162859571
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The IUPAC name of 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (CID 3994900) is 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.
What is the SMILES notation for 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The canonical SMILES for 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is CC1C(=O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C21.
What is the InChIKey of 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The InChIKey is CYXUDTBTOJCCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-12-19-18(25-20(12)24)11-17-15-5-4-13-10-14(23)6-8-21(13,2)16(15)7-9-22(17,19)3/h12-19,23H,4-11H2,1-3H3.
What are the key properties of 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one has a molecular weight of 346.51 g/mol, XLogP of 4.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is sourced from PubChem (CID 3994900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).