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

C16H28O4 — CID 56647419

IUPACtert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate
SMILESCC/C=C\CC[C@@H]1O[C@@H](C)C[C@@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-6-7-8-9-10-13-14(11-12(2)18-13)19-15(17)20-16(3,4)5/h7-8,12-14H,6,9-11H2,1-5H3/b8-7-/t12-,13-,14-/m0/s1
InChIKeyQRDZFWWEGXGURB-NYDYQZDTSA-N
MW284.40 g/mol
LogP4.23
Rot. Bonds5

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

tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate (PubChem CID 56647419) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate
PubChem CID56647419
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate
SMILESCC/C=C\CC[C@@H]1O[C@@H](C)C[C@@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-6-7-8-9-10-13-14(11-12(2)18-13)19-15(17)20-16(3,4)5/h7-8,12-14H,6,9-11H2,1-5H3/b8-7-/t12-,13-,14-/m0/s1
InChIKeyQRDZFWWEGXGURB-NYDYQZDTSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
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 [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate?
The IUPAC name of tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate (CID 56647419) is tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate?
The canonical SMILES for tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate is CC/C=C\CC[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)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate?
The InChIKey is QRDZFWWEGXGURB-NYDYQZDTSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-7-8-9-10-13-14(11-12(2)18-13)19-15(17)20-16(3,4)5/h7-8,12-14H,6,9-11H2,1-5H3/b8-7-/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate?
tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate has a molecular weight of 284.40 g/mol, XLogP of 4.23, 5 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)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate is sourced from PubChem (CID 56647419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).