tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate

C21H37NO4 — CID 134974724

IUPACtert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate
SMILESCCCCC1([C@H](CO)NC(=O)OC(C)(C)C)C=C2CCCCCCC2O1
InChIInChI=1S/C21H37NO4/c1-5-6-13-21(18(15-23)22-19(24)26-20(2,3)4)14-16-11-9-7-8-10-12-17(16)25-21/h14,17-18,23H,5-13,15H2,1-4H3,(H,22,24)/t17?,18-,21?/m0/s1
InChIKeyGIEOWLZVPZCIBD-WBTXTPOCSA-N
MW367.53 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate (PubChem CID 134974724) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate
PubChem CID134974724
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Nametert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate
SMILESCCCCC1([C@H](CO)NC(=O)OC(C)(C)C)C=C2CCCCCCC2O1
InChIInChI=1S/C21H37NO4/c1-5-6-13-21(18(15-23)22-19(24)26-20(2,3)4)14-16-11-9-7-8-10-12-17(16)25-21/h14,17-18,23H,5-13,15H2,1-4H3,(H,22,24)/t17?,18-,21?/m0/s1
InChIKeyGIEOWLZVPZCIBD-WBTXTPOCSA-N
XLogP4.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate (CID 134974724) is tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate is CCCCC1([C@H](CO)NC(=O)OC(C)(C)C)C=C2CCCCCCC2O1.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate?
The InChIKey is GIEOWLZVPZCIBD-WBTXTPOCSA-N. The full InChI is InChI=1S/C21H37NO4/c1-5-6-13-21(18(15-23)22-19(24)26-20(2,3)4)14-16-11-9-7-8-10-12-17(16)25-21/h14,17-18,23H,5-13,15H2,1-4H3,(H,22,24)/t17?,18-,21?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate has a molecular weight of 367.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-butyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-yl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 134974724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).