benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate

C20H20O6 — CID 22891815

IUPACbenzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate
SMILESC=CC(COC(=O)OCc1ccccc1)OC(=O)OCc1ccccc1
InChIInChI=1S/C20H20O6/c1-2-18(26-20(22)24-14-17-11-7-4-8-12-17)15-25-19(21)23-13-16-9-5-3-6-10-16/h2-12,18H,1,13-15H2
InChIKeyJGIGFCXJKBVJHN-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.25
Rot. Bonds8

About benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate

benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate (PubChem CID 22891815) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate.

Molecular Properties

Compound Namebenzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate
PubChem CID22891815
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namebenzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate
SMILESC=CC(COC(=O)OCc1ccccc1)OC(=O)OCc1ccccc1
InChIInChI=1S/C20H20O6/c1-2-18(26-20(22)24-14-17-11-7-4-8-12-17)15-25-19(21)23-13-16-9-5-3-6-10-16/h2-12,18H,1,13-15H2
InChIKeyJGIGFCXJKBVJHN-UHFFFAOYSA-N
XLogP4.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl prop-2-enyl carbonate;bis(prop-2-enyl hydrogen carbonate)
CID 174794359
bis(ethenyl) 3-phenylmethoxycarbonyloxypentanedioate
CID 23067928
benzyl 2-ethenoxyethyl carbonate
CID 19813780
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
benzyl 1,2,2-trifluoroethyl carbonate
CID 70262642
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl [(1Z,2R,3R,4R)-2-fluoro-4-hydroxy-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
CID 118147363

Frequently Asked Questions

What is the IUPAC name of benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate?
The IUPAC name of benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate (CID 22891815) is benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate.
What is the SMILES notation for benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate?
The canonical SMILES for benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate is C=CC(COC(=O)OCc1ccccc1)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate?
The InChIKey is JGIGFCXJKBVJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-2-18(26-20(22)24-14-17-11-7-4-8-12-17)15-25-19(21)23-13-16-9-5-3-6-10-16/h2-12,18H,1,13-15H2.
What are the key properties of benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate?
benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate has a molecular weight of 356.37 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate is sourced from PubChem (CID 22891815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).