[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate

C21H34O5 — CID 59933265

IUPAC[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CC(C)CC2CCC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIInChI=1S/C21H34O5/c1-12-8-15-5-4-13(2)18(21(15)19(9-12)25-14(3)22)7-6-17-10-16(23)11-20(24)26-17/h12-13,15-19,21,23H,4-11H2,1-3H3
InChIKeyAFXLBYNTKPAOPM-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.47
Rot. Bonds4

About [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate

[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate (PubChem CID 59933265) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
PubChem CID59933265
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CC(C)CC2CCC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIInChI=1S/C21H34O5/c1-12-8-15-5-4-13(2)18(21(15)19(9-12)25-14(3)22)7-6-17-10-16(23)11-20(24)26-17/h12-13,15-19,21,23H,4-11H2,1-3H3
InChIKeyAFXLBYNTKPAOPM-UHFFFAOYSA-N
XLogP3.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate with MolForge

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Related Compounds

[(1S,3R,4aS,7S,8S,8aS)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18631862
[(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 11038846
[(1S,3R,4aR,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 67783767
[(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 57033363
(4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 13298852
[(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 22844941
[(1S,3R,4aS,7S,8S,8aS)-3-[2-(benzylamino)-2-oxoethoxy]-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate
CID 67946148
[(1S,3R,4R,4aR,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-(2-phenylethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718429
ethyl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 15057968
(2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 67932224
[(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 70274717
(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 67932230

Frequently Asked Questions

What is the IUPAC name of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The IUPAC name of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate (CID 59933265) is [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The canonical SMILES for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate is CC(=O)OC1CC(C)CC2CCC(C)C(CCC3CC(O)CC(=O)O3)C21.
What is the InChIKey of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The InChIKey is AFXLBYNTKPAOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-12-8-15-5-4-13(2)18(21(15)19(9-12)25-14(3)22)7-6-17-10-16(23)11-20(24)26-17/h12-13,15-19,21,23H,4-11H2,1-3H3.
What are the key properties of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate has a molecular weight of 366.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 59933265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).