tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate

C24H45NO8 — CID 59459596

IUPACtert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate
SMILESCCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C(CO)[C@H](O)C(OCOC)[C@H]1OCOC
InChIInChI=1S/C24H45NO8/c1-7-8-9-10-11-12-13-25(23(28)33-24(2,3)4)19-14-18(15-26)20(27)22(32-17-30-6)21(19)31-16-29-5/h14,19-22,26-27H,7-13,15-17H2,1-6H3/t19-,20+,21+,22?/m1/s1
InChIKeyGRHYYQWHQXYGBT-ZPHWTRHBSA-N
MW475.62 g/mol
LogP3.22
Rot. Bonds15

About tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate

tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate (PubChem CID 59459596) has the molecular formula C24H45NO8 and a molecular weight of 475.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate
PubChem CID59459596
Molecular FormulaC24H45NO8
Molecular Weight475.62 g/mol
Exact Mass475.31
IUPAC Nametert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate
SMILESCCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C(CO)[C@H](O)C(OCOC)[C@H]1OCOC
InChIInChI=1S/C24H45NO8/c1-7-8-9-10-11-12-13-25(23(28)33-24(2,3)4)19-14-18(15-26)20(27)22(32-17-30-6)21(19)31-16-29-5/h14,19-22,26-27H,7-13,15-17H2,1-6H3/t19-,20+,21+,22?/m1/s1
InChIKeyGRHYYQWHQXYGBT-ZPHWTRHBSA-N
XLogP3.22
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate?
The IUPAC name of tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate (CID 59459596) is tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate is CCCCCCCCN(C(=O)OC(C)(C)C)[C@@H]1C=C(CO)[C@H](O)C(OCOC)[C@H]1OCOC.
What is the InChIKey of tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate?
The InChIKey is GRHYYQWHQXYGBT-ZPHWTRHBSA-N. The full InChI is InChI=1S/C24H45NO8/c1-7-8-9-10-11-12-13-25(23(28)33-24(2,3)4)19-14-18(15-26)20(27)22(32-17-30-6)21(19)31-16-29-5/h14,19-22,26-27H,7-13,15-17H2,1-6H3/t19-,20+,21+,22?/m1/s1.
What are the key properties of tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate?
tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate has a molecular weight of 475.62 g/mol, XLogP of 3.22, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4S,6S)-4-hydroxy-3-(hydroxymethyl)-5,6-bis(methoxymethoxy)cyclohex-2-en-1-yl]-N-octylcarbamate is sourced from PubChem (CID 59459596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).