methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate

C14H24O5 — CID 71504305

IUPACmethyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate
SMILESCC[C@@H]1CO[C@@]2(CCC[C@@H](CC(=O)OC)O2)C[C@@H]1O
InChIInChI=1S/C14H24O5/c1-3-10-9-18-14(8-12(10)15)6-4-5-11(19-14)7-13(16)17-2/h10-12,15H,3-9H2,1-2H3/t10-,11+,12+,14-/m1/s1
InChIKeyFGBIOBJQUQOBER-OWTLIXCDSA-N
MW272.34 g/mol
LogP1.62
Rot. Bonds3

About methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate

methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate (PubChem CID 71504305) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate
PubChem CID71504305
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namemethyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate
SMILESCC[C@@H]1CO[C@@]2(CCC[C@@H](CC(=O)OC)O2)C[C@@H]1O
InChIInChI=1S/C14H24O5/c1-3-10-9-18-14(8-12(10)15)6-4-5-11(19-14)7-13(16)17-2/h10-12,15H,3-9H2,1-2H3/t10-,11+,12+,14-/m1/s1
InChIKeyFGBIOBJQUQOBER-OWTLIXCDSA-N
XLogP1.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 168207
[(2S,3R,4R,5R,6R)-2-ethyl-2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-4-yl] (2S,3S,4R)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate
CID 21601898
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546379
Dolabriferol
CID 49871516
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 15071715
Cuscutic resinoside A
CID 56940687
6,6'-Dicorynomycolyl trehalose
CID 125053
6,6'-di-O-corynomycoloyl-alpha-mannopyranosyl-alpha-mannopyranoside
CID 125061
6-O-Corynomycoloyltrehalose
CID 129625
alpha-D-Galactopyranoside, 6-O-(3-hydroxy-1-oxo-2-tetradecyloctadecyl)-alpha-D-galactopyranosyl, 6-(3-hydroxy-2-tetradecyloctadecanoate)
CID 196315
Thromboxanoic acid skeleton
CID 73946265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate (CID 71504305) is methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate is CC[C@@H]1CO[C@@]2(CCC[C@@H](CC(=O)OC)O2)C[C@@H]1O.
What is the InChIKey of methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate?
The InChIKey is FGBIOBJQUQOBER-OWTLIXCDSA-N. The full InChI is InChI=1S/C14H24O5/c1-3-10-9-18-14(8-12(10)15)6-4-5-11(19-14)7-13(16)17-2/h10-12,15H,3-9H2,1-2H3/t10-,11+,12+,14-/m1/s1.
What are the key properties of methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate?
methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate has a molecular weight of 272.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate is sourced from PubChem (CID 71504305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).