tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate

C22H39NO5 — CID 71481428

IUPACtert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
SMILESC=CCN(CCCOC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO5/c1-9-12-23(21(25)28-22(5,6)7)13-11-14-27-16-17(3)15-18(4)20(24)19(10-2)26-8/h9-10,15,18-20,24H,1-2,11-14,16H2,3-8H3/b17-15-/t18-,19?,20+/m1/s1
InChIKeyUWXDCYNWCPKIPK-IERFRWSUSA-N
MW397.56 g/mol
LogP3.96
Rot. Bonds13

About tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate

tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate (PubChem CID 71481428) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
PubChem CID71481428
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Nametert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
SMILESC=CCN(CCCOC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO5/c1-9-12-23(21(25)28-22(5,6)7)13-11-14-27-16-17(3)15-18(4)20(24)19(10-2)26-8/h9-10,15,18-20,24H,1-2,11-14,16H2,3-8H3/b17-15-/t18-,19?,20+/m1/s1
InChIKeyUWXDCYNWCPKIPK-IERFRWSUSA-N
XLogP3.96
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate with MolForge

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Related Compounds

(5E,10E)-8-hydroxy-9-methoxy-5,7-dimethyl-1-oxa-3-azacyclotetradeca-5,10-dien-2-one
CID 71227690
(10E)-8-hydroxy-9-methoxy-5,7-dimethyl-1-oxa-3-azacyclotetradeca-5,10-dien-2-one
CID 71227692
8-Hydroxy-9-methoxy-5,7-dimethyl-1-oxa-3-azacyclotetradeca-5,10-dien-2-one
CID 71227693
1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
CID 71236053
(5Z,7R,8S,9S,10E)-8-hydroxy-9-methoxy-5,7-dimethyl-1-oxa-3-azacyclotetradeca-5,10-dien-2-one
CID 71236088
(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
CID 71236102
1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-4-yl]ethanone
CID 71487962
tert-butyl N-[3-(5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy)propyl]-N-prop-2-enylcarbamate
CID 77987289
1-(10-Hydroxy-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-4-yl)ethanone
CID 77990177
1-(10-Hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl)ethanone
CID 78044090
9-Methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
CID 78044119
tert-butyl N-[3-[(2Z,4R,5S,6S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
CID 89394331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate (CID 71481428) is tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate is C=CCN(CCCOC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate?
The InChIKey is UWXDCYNWCPKIPK-IERFRWSUSA-N. The full InChI is InChI=1S/C22H39NO5/c1-9-12-23(21(25)28-22(5,6)7)13-11-14-27-16-17(3)15-18(4)20(24)19(10-2)26-8/h9-10,15,18-20,24H,1-2,11-14,16H2,3-8H3/b17-15-/t18-,19?,20+/m1/s1.
What are the key properties of tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate?
tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate has a molecular weight of 397.56 g/mol, XLogP of 3.96, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 71481428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).