dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate

C18H26O9 — CID 102343737

IUPACdimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate
SMILESCCOC(=O)CC[C@@H]1CC2(COCO2)[C@@H](C(C(=O)OC)C(=O)OC)CC1=O
InChIInChI=1S/C18H26O9/c1-4-26-14(20)6-5-11-8-18(9-25-10-27-18)12(7-13(11)19)15(16(21)23-2)17(22)24-3/h11-12,15H,4-10H2,1-3H3/t11-,12-,18?/m1/s1
InChIKeyMQGHFWHKEXVMKY-FRCFAINYSA-N
MW386.40 g/mol
LogP0.63
Rot. Bonds7

About dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate

dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate (PubChem CID 102343737) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate
PubChem CID102343737
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Namedimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate
SMILESCCOC(=O)CC[C@@H]1CC2(COCO2)[C@@H](C(C(=O)OC)C(=O)OC)CC1=O
InChIInChI=1S/C18H26O9/c1-4-26-14(20)6-5-11-8-18(9-25-10-27-18)12(7-13(11)19)15(16(21)23-2)17(22)24-3/h11-12,15H,4-10H2,1-3H3/t11-,12-,18?/m1/s1
InChIKeyMQGHFWHKEXVMKY-FRCFAINYSA-N
XLogP0.63
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 23241495
dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,4-dioxaspiro[4.5]decan-6-yl]propanedioate
CID 71489169
cis-methyl (2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 134987531
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 10893641
methyl (1S,2R,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11783227
methyl (1S,2R,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 10882814
methyl (1R,2S,3S,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11824438
tetramethyl (2R,3S,5R,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 13407019
tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 13407020
tetramethyl (2S,3R,5R,6R)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 13407021
methyl (1R,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 14682690
dimethyl 2-[(6S,9S)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,4-dioxaspiro[4.5]decan-6-yl]propanedioate
CID 71489530

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate?
The IUPAC name of dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate (CID 102343737) is dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate is CCOC(=O)CC[C@@H]1CC2(COCO2)[C@@H](C(C(=O)OC)C(=O)OC)CC1=O.
What is the InChIKey of dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate?
The InChIKey is MQGHFWHKEXVMKY-FRCFAINYSA-N. The full InChI is InChI=1S/C18H26O9/c1-4-26-14(20)6-5-11-8-18(9-25-10-27-18)12(7-13(11)19)15(16(21)23-2)17(22)24-3/h11-12,15H,4-10H2,1-3H3/t11-,12-,18?/m1/s1.
What are the key properties of dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate?
dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate has a molecular weight of 386.40 g/mol, XLogP of 0.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate is sourced from PubChem (CID 102343737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).