1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone

C14H22O3 — CID 102384490

IUPAC1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
SMILESCC(=O)C1C2CC(C)(CO)CC2C2CCC21O
InChIInChI=1S/C14H22O3/c1-8(16)12-10-6-13(2,7-15)5-9(10)11-3-4-14(11,12)17/h9-12,15,17H,3-7H2,1-2H3
InChIKeyIGADYMWJUZVOFB-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.37
Rot. Bonds2

About 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone

1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone (PubChem CID 102384490) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
PubChem CID102384490
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
SMILESCC(=O)C1C2CC(C)(CO)CC2C2CCC21O
InChIInChI=1S/C14H22O3/c1-8(16)12-10-6-13(2,7-15)5-9(10)11-3-4-14(11,12)17/h9-12,15,17H,3-7H2,1-2H3
InChIKeyIGADYMWJUZVOFB-UHFFFAOYSA-N
XLogP1.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 139437917
1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 163064866
[(1S,3R,4R)-1,3,4-trimethylcyclohexyl]methanol
CID 129322383
(1aS,4aS,5R,7aR,7bS)-7b-(hydroxymethyl)-3,3,5-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-ol
CID 102027220
1-[(1R,2S,3R,5S,6S,7S,10S,11S,14R,16S)-14-hydroxy-7,11,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 167091728
1-[(3R,5R,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166930055
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69464728
[(1R,5S,7R,8R,10S,11S,14S,15R)-5-[(1R)-1-bromo-2-hydroxyethyl]-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate
CID 15385757
(1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 38363298
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
(1R,4S,7S,8R,11S)-8-hydroxy-8-(hydroxymethyl)-2,2-dimethyltricyclo[5.3.1.04,11]undecane-4-carboxylic acid
CID 162981267
1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 22296221

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone?
The IUPAC name of 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone (CID 102384490) is 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone.
What is the SMILES notation for 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone?
The canonical SMILES for 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone is CC(=O)C1C2CC(C)(CO)CC2C2CCC21O.
What is the InChIKey of 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone?
The InChIKey is IGADYMWJUZVOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-8(16)12-10-6-13(2,7-15)5-9(10)11-3-4-14(11,12)17/h9-12,15,17H,3-7H2,1-2H3.
What are the key properties of 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone?
1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone is sourced from PubChem (CID 102384490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).