tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate

C17H30O4 — CID 66806746

IUPACtert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate
SMILESCC/C=C\CCC[C@@H]1O[C@@H](C)C[C@@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-6-7-8-9-10-11-14-15(12-13(2)19-14)20-16(18)21-17(3,4)5/h7-8,13-15H,6,9-12H2,1-5H3/b8-7-/t13-,14-,15-/m0/s1
InChIKeyGVYRTGINCFFMKI-RTJHIJBXSA-N
MW298.42 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate

tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate (PubChem CID 66806746) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate
PubChem CID66806746
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nametert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate
SMILESCC/C=C\CCC[C@@H]1O[C@@H](C)C[C@@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-6-7-8-9-10-11-14-15(12-13(2)19-14)20-16(18)21-17(3,4)5/h7-8,13-15H,6,9-12H2,1-5H3/b8-7-/t13-,14-,15-/m0/s1
InChIKeyGVYRTGINCFFMKI-RTJHIJBXSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate
CID 56647419
tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate
CID 56959454
9-Octadecenyl-1-O-glycerol, isopropylidene derivative
CID 13374781
ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate
CID 134971242
9-Hexadecenyl-1-O-glycerol, isopropylidene derivative
CID 91701499
4-[(E)-octadec-9-enoxy]-1,3-dioxolan-2-one
CID 9841546
4-(Hexadec-11-enoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 53739932
4-Dec-2-enyl-2,2-dimethyl-5-pentyl-1,3-dioxolane
CID 53982787
2,2-Dimethyl-4-{[(octadec-9-en-1-yl)oxy]methyl}-1,3-dioxolane
CID 54159215
2-[1,3-Bis(octadec-9-enoxy)propan-2-yloxy]oxolane
CID 54291056
tert-butyl [(2S,3S,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate
CID 56959450
2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069507

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate?
The IUPAC name of tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate (CID 66806746) is tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate?
The canonical SMILES for tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate is CC/C=C\CCC[C@@H]1O[C@@H](C)C[C@@H]1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate?
The InChIKey is GVYRTGINCFFMKI-RTJHIJBXSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-7-8-9-10-11-14-15(12-13(2)19-14)20-16(18)21-17(3,4)5/h7-8,13-15H,6,9-12H2,1-5H3/b8-7-/t13-,14-,15-/m0/s1.
What are the key properties of tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate?
tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate has a molecular weight of 298.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,3S,5S)-2-[(Z)-hept-4-enyl]-5-methyloxolan-3-yl] carbonate is sourced from PubChem (CID 66806746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).