[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate

C18H26O5 — CID 20702523

IUPAC[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(OC(=O)C1CC2CCC1C2)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C18H26O5/c1-21-18(22-16(19)14-8-10-2-4-12(14)6-10)23-17(20)15-9-11-3-5-13(15)7-11/h10-15,18H,2-9H2,1H3
InChIKeyOCIPDXZEFPZVQO-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.88
Rot. Bonds5

About [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate

[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20702523) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20702523
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(OC(=O)C1CC2CCC1C2)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C18H26O5/c1-21-18(22-16(19)14-8-10-2-4-12(14)6-10)23-17(20)15-9-11-3-5-13(15)7-11/h10-15,18H,2-9H2,1H3
InChIKeyOCIPDXZEFPZVQO-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98875372
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
[(2R)-1-(methanesulfonamido)propan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98787940
1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 71851835
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 58195691
[(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98345686
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954

Frequently Asked Questions

What is the IUPAC name of [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 20702523) is [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate is COC(OC(=O)C1CC2CCC1C2)OC(=O)C1CC2CCC1C2.
What is the InChIKey of [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OCIPDXZEFPZVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-21-18(22-16(19)14-8-10-2-4-12(14)6-10)23-17(20)15-9-11-3-5-13(15)7-11/h10-15,18H,2-9H2,1H3.
What are the key properties of [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate?
[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20702523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).