7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C22H31NO5 — CID 54466610

IUPAC7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](COC(=O)NCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H31NO5/c24-21(25)11-7-2-1-6-10-17-18(20-13-12-19(17)28-20)15-27-22(26)23-14-16-8-4-3-5-9-16/h3-5,8-9,17-20H,1-2,6-7,10-15H2,(H,23,26)(H,24,25)/t17-,18-,19+,20-/m1/s1
InChIKeyXFIDJYGRISDWCZ-YSTOQKLRSA-N
MW389.49 g/mol
LogP4.13
Rot. Bonds11

About 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 54466610) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID54466610
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](COC(=O)NCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H31NO5/c24-21(25)11-7-2-1-6-10-17-18(20-13-12-19(17)28-20)15-27-22(26)23-14-16-8-4-3-5-9-16/h3-5,8-9,17-20H,1-2,6-7,10-15H2,(H,23,26)(H,24,25)/t17-,18-,19+,20-/m1/s1
InChIKeyXFIDJYGRISDWCZ-YSTOQKLRSA-N
XLogP4.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 54466610) is 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](COC(=O)NCc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is XFIDJYGRISDWCZ-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H31NO5/c24-21(25)11-7-2-1-6-10-17-18(20-13-12-19(17)28-20)15-27-22(26)23-14-16-8-4-3-5-9-16/h3-5,8-9,17-20H,1-2,6-7,10-15H2,(H,23,26)(H,24,25)/t17-,18-,19+,20-/m1/s1.
What are the key properties of 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 389.49 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 54466610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).