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

C21H39NO6 — CID 57120085

IUPACtert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C=C(CO)CCOC1CCCCO1
InChIInChI=1S/C21H39NO6/c1-15(2)12-17(22-20(25)28-21(3,4)5)18(24)13-16(14-23)9-11-27-19-8-6-7-10-26-19/h13,15,17-19,23-24H,6-12,14H2,1-5H3,(H,22,25)/t17-,18-,19?/m0/s1
InChIKeyLNRDOWQQDYAADP-ADUPEVMXSA-N
MW401.54 g/mol
LogP3.14
Rot. Bonds10

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

tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate (PubChem CID 57120085) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate
PubChem CID57120085
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Nametert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C=C(CO)CCOC1CCCCO1
InChIInChI=1S/C21H39NO6/c1-15(2)12-17(22-20(25)28-21(3,4)5)18(24)13-16(14-23)9-11-27-19-8-6-7-10-26-19/h13,15,17-19,23-24H,6-12,14H2,1-5H3,(H,22,25)/t17-,18-,19?/m0/s1
InChIKeyLNRDOWQQDYAADP-ADUPEVMXSA-N
XLogP3.14
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.14
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-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate (CID 57120085) is tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C=C(CO)CCOC1CCCCO1.
What is the InChIKey of tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate?
The InChIKey is LNRDOWQQDYAADP-ADUPEVMXSA-N. The full InChI is InChI=1S/C21H39NO6/c1-15(2)12-17(22-20(25)28-21(3,4)5)18(24)13-16(14-23)9-11-27-19-8-6-7-10-26-19/h13,15,17-19,23-24H,6-12,14H2,1-5H3,(H,22,25)/t17-,18-,19?/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate?
tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate has a molecular weight of 401.54 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-5-hydroxy-7-(hydroxymethyl)-2-methyl-9-(oxan-2-yloxy)non-6-en-4-yl]carbamate is sourced from PubChem (CID 57120085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).