phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate

C25H30O5 — CID 172587940

IUPACphenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate
SMILESO=C(OCOCc1ccccc1)C12CCCC(CC1)C2OCOCc1ccccc1
InChIInChI=1S/C25H30O5/c26-24(30-19-28-17-21-10-5-2-6-11-21)25-14-7-12-22(13-15-25)23(25)29-18-27-16-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2
InChIKeyMZPIZRYOQWXSDE-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.84
Rot. Bonds10

About phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate

phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate (PubChem CID 172587940) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namephenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate
PubChem CID172587940
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Namephenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate
SMILESO=C(OCOCc1ccccc1)C12CCCC(CC1)C2OCOCc1ccccc1
InChIInChI=1S/C25H30O5/c26-24(30-19-28-17-21-10-5-2-6-11-21)25-14-7-12-22(13-15-25)23(25)29-18-27-16-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2
InChIKeyMZPIZRYOQWXSDE-UHFFFAOYSA-N
XLogP4.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467
CID 100946372
CID 100946372
ethyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
CID 141100854
ethyl (3aR)-1-benzyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
CID 146158159
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate
CID 141100848
2-methylpropyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
CID 141100936
benzyl 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 126587635
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate
CID 102080852
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180

Frequently Asked Questions

What is the IUPAC name of phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate (CID 172587940) is phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate is O=C(OCOCc1ccccc1)C12CCCC(CC1)C2OCOCc1ccccc1.
What is the InChIKey of phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is MZPIZRYOQWXSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c26-24(30-19-28-17-21-10-5-2-6-11-21)25-14-7-12-22(13-15-25)23(25)29-18-27-16-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2.
What are the key properties of phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate?
phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxymethyl 8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 172587940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).