[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C23H34O5 — CID 89286397

IUPAC[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC(COC(=O)C2CC[C@@H]3CC3C2)CC1)C1CCC2OC2C1
InChIInChI=1S/C23H34O5/c24-22(17-6-5-16-9-19(16)10-17)26-12-14-1-3-15(4-2-14)13-27-23(25)18-7-8-20-21(11-18)28-20/h14-21H,1-13H2/t14?,15?,16-,17?,18?,19?,20?,21?/m1/s1
InChIKeyBTLDNBKZLQYWGF-WIBOJXSSSA-N
MW390.52 g/mol
LogP3.88
Rot. Bonds6

About [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89286397) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID89286397
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC(COC(=O)C2CC[C@@H]3CC3C2)CC1)C1CCC2OC2C1
InChIInChI=1S/C23H34O5/c24-22(17-6-5-16-9-19(16)10-17)26-12-14-1-3-15(4-2-14)13-27-23(25)18-7-8-20-21(11-18)28-20/h14-21H,1-13H2/t14?,15?,16-,17?,18?,19?,20?,21?/m1/s1
InChIKeyBTLDNBKZLQYWGF-WIBOJXSSSA-N
XLogP3.88
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89286397) is [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCC1CCC(COC(=O)C2CC[C@@H]3CC3C2)CC1)C1CCC2OC2C1.
What is the InChIKey of [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is BTLDNBKZLQYWGF-WIBOJXSSSA-N. The full InChI is InChI=1S/C23H34O5/c24-22(17-6-5-16-9-19(16)10-17)26-12-14-1-3-15(4-2-14)13-27-23(25)18-7-8-20-21(11-18)28-20/h14-21H,1-13H2/t14?,15?,16-,17?,18?,19?,20?,21?/m1/s1.
What are the key properties of [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89286397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).