tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate

C19H33NO4 — CID 57110916

IUPACtert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1=CCC=CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-13(2)11-16(21)17(22)15(12-14-9-7-6-8-10-14)20-18(23)24-19(3,4)5/h6-7,10,13,15-17,21-22H,8-9,11-12H2,1-5H3,(H,20,23)/t15-,16-,17+/m0/s1
InChIKeyNTQGSQXLHBRQDQ-YESZJQIVSA-N
MW339.48 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate

tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate (PubChem CID 57110916) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate
PubChem CID57110916
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nametert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1=CCC=CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-13(2)11-16(21)17(22)15(12-14-9-7-6-8-10-14)20-18(23)24-19(3,4)5/h6-7,10,13,15-17,21-22H,8-9,11-12H2,1-5H3,(H,20,23)/t15-,16-,17+/m0/s1
InChIKeyNTQGSQXLHBRQDQ-YESZJQIVSA-N
XLogP3.31
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.31
H-Bond Donors ≤ 53
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-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate (CID 57110916) is tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate is CC(C)C[C@H](O)[C@H](O)[C@H](CC1=CCC=CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate?
The InChIKey is NTQGSQXLHBRQDQ-YESZJQIVSA-N. The full InChI is InChI=1S/C19H33NO4/c1-13(2)11-16(21)17(22)15(12-14-9-7-6-8-10-14)20-18(23)24-19(3,4)5/h6-7,10,13,15-17,21-22H,8-9,11-12H2,1-5H3,(H,20,23)/t15-,16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate has a molecular weight of 339.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate is sourced from PubChem (CID 57110916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).