(1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate

C15H14O10-2 — CID 50937678

IUPAC(1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C(=O)[O-])C[C@](C(=O)[O-])(C[C@H](C(=O)OC)C2=O)C1=O
InChIInChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h6-7H,3-5H2,1-2H3,(H,20,21)(H,22,23)/p-2/t6-,7-,14-,15+/m0/s1
InChIKeyDKSRMIFOBMGLIQ-YNYAUTNHSA-L
MW354.27 g/mol
LogP-3.63
Rot. Bonds4

About (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate

(1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 50937678) has the molecular formula C15H14O10-2 and a molecular weight of 354.27 g/mol. Its IUPAC name is (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Name(1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID50937678
Molecular FormulaC15H14O10-2
Molecular Weight354.27 g/mol
Exact Mass354.06
IUPAC Name(1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C(=O)[O-])C[C@](C(=O)[O-])(C[C@H](C(=O)OC)C2=O)C1=O
InChIInChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h6-7H,3-5H2,1-2H3,(H,20,21)(H,22,23)/p-2/t6-,7-,14-,15+/m0/s1
InChIKeyDKSRMIFOBMGLIQ-YNYAUTNHSA-L
XLogP-3.63
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
CID 156900267
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate
CID 12956254
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
2-oxoadamantane-1-carboxylate
CID 73131505

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 50937678) is (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)[C@H]1C[C@]2(C(=O)[O-])C[C@](C(=O)[O-])(C[C@H](C(=O)OC)C2=O)C1=O.
What is the InChIKey of (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is DKSRMIFOBMGLIQ-YNYAUTNHSA-L. The full InChI is InChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h6-7H,3-5H2,1-2H3,(H,20,21)(H,22,23)/p-2/t6-,7-,14-,15+/m0/s1.
What are the key properties of (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate?
(1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 354.27 g/mol, XLogP of -3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7S)-3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 50937678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).