benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate

C14H19NO6 — CID 15953376

IUPACbenzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate
SMILESO=C(NCC[C@@H](O)[C@H](O)C(=O)CO)OCc1ccccc1
InChIInChI=1S/C14H19NO6/c16-8-12(18)13(19)11(17)6-7-15-14(20)21-9-10-4-2-1-3-5-10/h1-5,11,13,16-17,19H,6-9H2,(H,15,20)/t11-,13+/m1/s1
InChIKeyNNFRVRHUZOYOAH-YPMHNXCESA-N
MW297.31 g/mol
LogP-0.41
Rot. Bonds8

About benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate

benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate (PubChem CID 15953376) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate
PubChem CID15953376
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Namebenzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate
SMILESO=C(NCC[C@@H](O)[C@H](O)C(=O)CO)OCc1ccccc1
InChIInChI=1S/C14H19NO6/c16-8-12(18)13(19)11(17)6-7-15-14(20)21-9-10-4-2-1-3-5-10/h1-5,11,13,16-17,19H,6-9H2,(H,15,20)/t11-,13+/m1/s1
InChIKeyNNFRVRHUZOYOAH-YPMHNXCESA-N
XLogP-0.41
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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benzyl N-[(3R)-3-hydroxy-5-oxopentyl]carbamate
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benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
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benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
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4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
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CID 67828631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate (CID 15953376) is benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate is O=C(NCC[C@@H](O)[C@H](O)C(=O)CO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate?
The InChIKey is NNFRVRHUZOYOAH-YPMHNXCESA-N. The full InChI is InChI=1S/C14H19NO6/c16-8-12(18)13(19)11(17)6-7-15-14(20)21-9-10-4-2-1-3-5-10/h1-5,11,13,16-17,19H,6-9H2,(H,15,20)/t11-,13+/m1/s1.
What are the key properties of benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate?
benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate has a molecular weight of 297.31 g/mol, XLogP of -0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate is sourced from PubChem (CID 15953376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).