[(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate

C17H28O6 — CID 134387388

IUPAC[(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CC2OCOC2C1
InChIInChI=1S/C17H28O6/c1-11(2)21-16(18)22-12-6-7-13(23-17(3,4)5)9-15-14(8-12)19-10-20-15/h6-7,11-15H,8-10H2,1-5H3/b7-6-
InChIKeyPWFQOCFPJULNGC-SREVYHEPSA-N
MW328.41 g/mol
LogP3.19
Rot. Bonds3

About [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate

[(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate (PubChem CID 134387388) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate
PubChem CID134387388
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CC2OCOC2C1
InChIInChI=1S/C17H28O6/c1-11(2)21-16(18)22-12-6-7-13(23-17(3,4)5)9-15-14(8-12)19-10-20-15/h6-7,11-15H,8-10H2,1-5H3/b7-6-
InChIKeyPWFQOCFPJULNGC-SREVYHEPSA-N
XLogP3.19
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate?
The IUPAC name of [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate (CID 134387388) is [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate.
What is the SMILES notation for [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate?
The canonical SMILES for [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate is CC(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CC2OCOC2C1.
What is the InChIKey of [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate?
The InChIKey is PWFQOCFPJULNGC-SREVYHEPSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(2)21-16(18)22-12-6-7-13(23-17(3,4)5)9-15-14(8-12)19-10-20-15/h6-7,11-15H,8-10H2,1-5H3/b7-6-.
What are the key properties of [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate?
[(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate has a molecular weight of 328.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-5-[(2-methylpropan-2-yl)oxy]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] propan-2-yl carbonate is sourced from PubChem (CID 134387388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).