tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate

C20H37NO6 — CID 18639391

IUPACtert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)/C=C(/CO)CCOC1CCCCO1
InChIInChI=1S/C20H37NO6/c1-5-8-16(21-19(24)27-20(2,3)4)17(23)13-15(14-22)10-12-26-18-9-6-7-11-25-18/h13,16-18,22-23H,5-12,14H2,1-4H3,(H,21,24)/b15-13+/t16-,17-,18?/m0/s1
InChIKeyIBWGPFDJNNXZOA-PATVSADPSA-N
MW387.52 g/mol
LogP2.89
Rot. Bonds10

About tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate

tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate (PubChem CID 18639391) has the molecular formula C20H37NO6 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate
PubChem CID18639391
Molecular FormulaC20H37NO6
Molecular Weight387.52 g/mol
Exact Mass387.26
IUPAC Nametert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)/C=C(/CO)CCOC1CCCCO1
InChIInChI=1S/C20H37NO6/c1-5-8-16(21-19(24)27-20(2,3)4)17(23)13-15(14-22)10-12-26-18-9-6-7-11-25-18/h13,16-18,22-23H,5-12,14H2,1-4H3,(H,21,24)/b15-13+/t16-,17-,18?/m0/s1
InChIKeyIBWGPFDJNNXZOA-PATVSADPSA-N
XLogP2.89
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate (CID 18639391) is tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate is CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)/C=C(/CO)CCOC1CCCCO1.
What is the InChIKey of tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate?
The InChIKey is IBWGPFDJNNXZOA-PATVSADPSA-N. The full InChI is InChI=1S/C20H37NO6/c1-5-8-16(21-19(24)27-20(2,3)4)17(23)13-15(14-22)10-12-26-18-9-6-7-11-25-18/h13,16-18,22-23H,5-12,14H2,1-4H3,(H,21,24)/b15-13+/t16-,17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate?
tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate has a molecular weight of 387.52 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S,5S)-5-hydroxy-7-(hydroxymethyl)-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate is sourced from PubChem (CID 18639391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).