ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate

C16H28O6 — CID 142951724

IUPACethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate
SMILESCC.COC(=O)CC1CCC2(CC1C(=O)OC)OCCCO2
InChIInChI=1S/C14H22O6.C2H6/c1-17-12(15)8-10-4-5-14(19-6-3-7-20-14)9-11(10)13(16)18-2;1-2/h10-11H,3-9H2,1-2H3;1-2H3
InChIKeyBAXOGSWBCCKXKM-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.30
Rot. Bonds3

About ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate

ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate (PubChem CID 142951724) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate.

Molecular Properties

Compound Nameethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate
PubChem CID142951724
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Nameethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate
SMILESCC.COC(=O)CC1CCC2(CC1C(=O)OC)OCCCO2
InChIInChI=1S/C14H22O6.C2H6/c1-17-12(15)8-10-4-5-14(19-6-3-7-20-14)9-11(10)13(16)18-2;1-2/h10-11H,3-9H2,1-2H3;1-2H3
InChIKeyBAXOGSWBCCKXKM-UHFFFAOYSA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cis-methyl (1R,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746697
trans-methyl (1S,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746696
methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate
CID 64615213
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 131727250
methyl 2-(8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 121002759
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
methyl 8-hydroxy-8-(3-methoxy-3-oxopropyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 567347
methyl 2-(1,3-dioxan-2-yl)acetate
CID 59252297
methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
CID 135016573
cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118309432
ethyl (7R,8R)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14552387

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate?
The IUPAC name of ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate (CID 142951724) is ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate.
What is the SMILES notation for ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate?
The canonical SMILES for ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate is CC.COC(=O)CC1CCC2(CC1C(=O)OC)OCCCO2.
What is the InChIKey of ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate?
The InChIKey is BAXOGSWBCCKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6.C2H6/c1-17-12(15)8-10-4-5-14(19-6-3-7-20-14)9-11(10)13(16)18-2;1-2/h10-11H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate?
ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate has a molecular weight of 316.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate is sourced from PubChem (CID 142951724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).