2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid

C21H31NO7 — CID 88774646

IUPAC2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid
SMILESN=C=O.O=C(O)CCCC(CC1CCC2OC2C1)(CC1CCC2OC2C1)C(=O)O
InChIInChI=1S/C20H30O6.CHNO/c21-18(22)2-1-7-20(19(23)24,10-12-3-5-14-16(8-12)25-14)11-13-4-6-15-17(9-13)26-15;2-1-3/h12-17H,1-11H2,(H,21,22)(H,23,24);2H
InChIKeyQRHKWKCHEKAHSS-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.13
Rot. Bonds9

About 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid

2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid (PubChem CID 88774646) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid.

Molecular Properties

Compound Name2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid
PubChem CID88774646
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid
SMILESN=C=O.O=C(O)CCCC(CC1CCC2OC2C1)(CC1CCC2OC2C1)C(=O)O
InChIInChI=1S/C20H30O6.CHNO/c21-18(22)2-1-7-20(19(23)24,10-12-3-5-14-16(8-12)25-14)11-13-4-6-15-17(9-13)26-15;2-1-3/h12-17H,1-11H2,(H,21,22)(H,23,24);2H
InChIKeyQRHKWKCHEKAHSS-UHFFFAOYSA-N
XLogP3.13
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid?
The IUPAC name of 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid (CID 88774646) is 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid.
What is the SMILES notation for 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid?
The canonical SMILES for 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid is N=C=O.O=C(O)CCCC(CC1CCC2OC2C1)(CC1CCC2OC2C1)C(=O)O.
What is the InChIKey of 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid?
The InChIKey is QRHKWKCHEKAHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6.CHNO/c21-18(22)2-1-7-20(19(23)24,10-12-3-5-14-16(8-12)25-14)11-13-4-6-15-17(9-13)26-15;2-1-3/h12-17H,1-11H2,(H,21,22)(H,23,24);2H.
What are the key properties of 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid?
2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid has a molecular weight of 409.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)hexanedioic acid;isocyanic acid is sourced from PubChem (CID 88774646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).