tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate

C24H45NO6 — CID 58679937

IUPACtert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C=C\CCCCCCCCCOC1CCCCO1
InChIInChI=1S/C24H45NO6/c1-24(2,3)31-23(28)25-20(19-26)21(27)15-11-9-7-5-4-6-8-10-13-17-29-22-16-12-14-18-30-22/h11,15,20-22,26-27H,4-10,12-14,16-19H2,1-3H3,(H,25,28)/b15-11-/t20-,21+,22?/m0/s1
InChIKeyHYADFCWXJVJALD-PWMKARHOSA-N
MW443.63 g/mol
LogP4.45
Rot. Bonds15

About tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate

tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate (PubChem CID 58679937) has the molecular formula C24H45NO6 and a molecular weight of 443.63 g/mol. Its IUPAC name is tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate
PubChem CID58679937
Molecular FormulaC24H45NO6
Molecular Weight443.63 g/mol
Exact Mass443.32
IUPAC Nametert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C=C\CCCCCCCCCOC1CCCCO1
InChIInChI=1S/C24H45NO6/c1-24(2,3)31-23(28)25-20(19-26)21(27)15-11-9-7-5-4-6-8-10-13-17-29-22-16-12-14-18-30-22/h11,15,20-22,26-27H,4-10,12-14,16-19H2,1-3H3,(H,25,28)/b15-11-/t20-,21+,22?/m0/s1
InChIKeyHYADFCWXJVJALD-PWMKARHOSA-N
XLogP4.45
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate with MolForge

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Related Compounds

(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
2-[(E)-11-iodoundec-10-enoxy]oxane
CID 11280429
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate
CID 90694122
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
CID 90381690
11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide
CID 78045854
ethyl 10-(oxan-2-yloxy)dec-7-enoate
CID 71375954
18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide
CID 123842235
(2S)-2-[(5Z,9Z)-trideca-5,9-dienoxy]oxane
CID 125486039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate (CID 58679937) is tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C=C\CCCCCCCCCOC1CCCCO1.
What is the InChIKey of tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate?
The InChIKey is HYADFCWXJVJALD-PWMKARHOSA-N. The full InChI is InChI=1S/C24H45NO6/c1-24(2,3)31-23(28)25-20(19-26)21(27)15-11-9-7-5-4-6-8-10-13-17-29-22-16-12-14-18-30-22/h11,15,20-22,26-27H,4-10,12-14,16-19H2,1-3H3,(H,25,28)/b15-11-/t20-,21+,22?/m0/s1.
What are the key properties of tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate?
tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate has a molecular weight of 443.63 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2S,3R)-1,3-dihydroxy-14-(oxan-2-yloxy)tetradec-4-en-2-yl]carbamate is sourced from PubChem (CID 58679937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).