tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate

C22H39NO4 — CID 71488222

IUPACtert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate
SMILESCO[C@H]1/C=C/CCCC[C@H](NC(=O)OC(C)(C)C)CC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H39NO4/c1-16-13-14-18(23-21(25)27-22(3,4)5)11-9-7-8-10-12-19(26-6)20(24)17(2)15-16/h10,12,15,17-20,24H,7-9,11,13-14H2,1-6H3,(H,23,25)/b12-10+,16-15-/t17-,18+,19+,20+/m1/s1
InChIKeyMNVXOEBCHAZZMU-QWGZDHEYSA-N
MW381.56 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate

tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate (PubChem CID 71488222) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate
PubChem CID71488222
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Nametert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate
SMILESCO[C@H]1/C=C/CCCC[C@H](NC(=O)OC(C)(C)C)CC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H39NO4/c1-16-13-14-18(23-21(25)27-22(3,4)5)11-9-7-8-10-12-19(26-6)20(24)17(2)15-16/h10,12,15,17-20,24H,7-9,11,13-14H2,1-6H3,(H,23,25)/b12-10+,16-15-/t17-,18+,19+,20+/m1/s1
InChIKeyMNVXOEBCHAZZMU-QWGZDHEYSA-N
XLogP4.75
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.75
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,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate (CID 71488222) is tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate is CO[C@H]1/C=C/CCCC[C@H](NC(=O)OC(C)(C)C)CC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate?
The InChIKey is MNVXOEBCHAZZMU-QWGZDHEYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-16-13-14-18(23-21(25)27-22(3,4)5)11-9-7-8-10-12-19(26-6)20(24)17(2)15-16/h10,12,15,17-20,24H,7-9,11,13-14H2,1-6H3,(H,23,25)/b12-10+,16-15-/t17-,18+,19+,20+/m1/s1.
What are the key properties of tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate?
tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate has a molecular weight of 381.56 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-yl]carbamate is sourced from PubChem (CID 71488222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).