benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane

C30H42ClNO7 — CID 167557706

IUPACbenzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane
SMILESC.C.O=C(Cl)OCc1ccccc1.O=C(NC[C@@H]1CCC=CO1)OCc1ccccc1.OC[C@@H]1CCC=CO1
InChIInChI=1S/C14H17NO3.C8H7ClO2.C6H10O2.2CH4/c16-14(15-10-13-8-4-5-9-17-13)18-11-12-6-2-1-3-7-12;9-8(10)11-6-7-4-2-1-3-5-7;7-5-6-3-1-2-4-8-6;;/h1-3,5-7,9,13H,4,8,10-11H2,(H,15,16);1-5H,6H2;2,4,6-7H,1,3,5H2;2*1H4/t13-;;6-;;/m0.0../s1
InChIKeyDFPYTJMWKCFUEX-SVTZMWHFSA-N
MW564.12 g/mol
LogP7.11
Rot. Bonds7

About benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane

benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane (PubChem CID 167557706) has the molecular formula C30H42ClNO7 and a molecular weight of 564.12 g/mol. Its IUPAC name is benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane.

Molecular Properties

Compound Namebenzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane
PubChem CID167557706
Molecular FormulaC30H42ClNO7
Molecular Weight564.12 g/mol
Exact Mass563.26
IUPAC Namebenzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane
SMILESC.C.O=C(Cl)OCc1ccccc1.O=C(NC[C@@H]1CCC=CO1)OCc1ccccc1.OC[C@@H]1CCC=CO1
InChIInChI=1S/C14H17NO3.C8H7ClO2.C6H10O2.2CH4/c16-14(15-10-13-8-4-5-9-17-13)18-11-12-6-2-1-3-7-12;9-8(10)11-6-7-4-2-1-3-5-7;7-5-6-3-1-2-4-8-6;;/h1-3,5-7,9,13H,4,8,10-11H2,(H,15,16);1-5H,6H2;2,4,6-7H,1,3,5H2;2*1H4/t13-;;6-;;/m0.0../s1
InChIKeyDFPYTJMWKCFUEX-SVTZMWHFSA-N
XLogP7.11
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.12
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 171936884
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane?
The IUPAC name of benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane (CID 167557706) is benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane.
What is the SMILES notation for benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane?
The canonical SMILES for benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane is C.C.O=C(Cl)OCc1ccccc1.O=C(NC[C@@H]1CCC=CO1)OCc1ccccc1.OC[C@@H]1CCC=CO1.
What is the InChIKey of benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane?
The InChIKey is DFPYTJMWKCFUEX-SVTZMWHFSA-N. The full InChI is InChI=1S/C14H17NO3.C8H7ClO2.C6H10O2.2CH4/c16-14(15-10-13-8-4-5-9-17-13)18-11-12-6-2-1-3-7-12;9-8(10)11-6-7-4-2-1-3-5-7;7-5-6-3-1-2-4-8-6;;/h1-3,5-7,9,13H,4,8,10-11H2,(H,15,16);1-5H,6H2;2,4,6-7H,1,3,5H2;2*1H4/t13-;;6-;;/m0.0../s1.
What are the key properties of benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane?
benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane has a molecular weight of 564.12 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate;benzyl N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]carbamate;[(2S)-3,4-dihydro-2H-pyran-2-yl]methanol;methane is sourced from PubChem (CID 167557706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).