5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate

C7H9O5- — CID 59429214

IUPAC5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC1C(C(=O)[O-])OCC2OC21
InChIInChI=1S/C7H10O5/c1-10-5-4-3(12-4)2-11-6(5)7(8)9/h3-6H,2H2,1H3,(H,8,9)/p-1
InChIKeySRBAMNKFKSKFPH-UHFFFAOYSA-M
MW173.14 g/mol
LogP-2.08
Rot. Bonds2

About 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate

5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate (PubChem CID 59429214) has the molecular formula C7H9O5- and a molecular weight of 173.14 g/mol. Its IUPAC name is 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate.

Molecular Properties

Compound Name5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
PubChem CID59429214
Molecular FormulaC7H9O5-
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC1C(C(=O)[O-])OCC2OC21
InChIInChI=1S/C7H10O5/c1-10-5-4-3(12-4)2-11-6(5)7(8)9/h3-6H,2H2,1H3,(H,8,9)/p-1
InChIKeySRBAMNKFKSKFPH-UHFFFAOYSA-M
XLogP-2.08
TPSA71.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
CID 155788188
(4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 56632590
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
CID 125036222
[(1R,3S,4R,5S,8S)-3,4-dimethoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 23263546
4-methoxy-2,6-dioxabicyclo[3.2.1]octane-3,8-diol
CID 21353693
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
[(1R,2R,3S,4R,5R)-3,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14865255
disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate
CID 102278158
calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
CID 160967529
[(2R)-2-[(1S,2R,5R)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxyethyl] carbamate
CID 87480545
[(2S)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxyethyl] carbamate
CID 87479581

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The IUPAC name of 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate (CID 59429214) is 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate.
What is the SMILES notation for 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The canonical SMILES for 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate is COC1C(C(=O)[O-])OCC2OC21.
What is the InChIKey of 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The InChIKey is SRBAMNKFKSKFPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O5/c1-10-5-4-3(12-4)2-11-6(5)7(8)9/h3-6H,2H2,1H3,(H,8,9)/p-1.
What are the key properties of 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate has a molecular weight of 173.14 g/mol, XLogP of -2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate is sourced from PubChem (CID 59429214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).