[6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate

C18H26O7 — CID 16758932

IUPAC[6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(C#CC(C)(C)C)C=CC1OC(=O)OCC
InChIInChI=1S/C18H26O7/c1-6-21-16(19)23-12-15-14(25-17(20)22-7-2)9-8-13(24-15)10-11-18(3,4)5/h8-9,13-15H,6-7,12H2,1-5H3
InChIKeySAXCNNFCPDKEKF-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.07
Rot. Bonds5

About [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate

[6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate (PubChem CID 16758932) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate
PubChem CID16758932
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(C#CC(C)(C)C)C=CC1OC(=O)OCC
InChIInChI=1S/C18H26O7/c1-6-21-16(19)23-12-15-14(25-17(20)22-7-2)9-8-13(24-15)10-11-18(3,4)5/h8-9,13-15H,6-7,12H2,1-5H3
InChIKeySAXCNNFCPDKEKF-UHFFFAOYSA-N
XLogP3.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate?
The IUPAC name of [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate (CID 16758932) is [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate?
The canonical SMILES for [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate is CCOC(=O)OCC1OC(C#CC(C)(C)C)C=CC1OC(=O)OCC.
What is the InChIKey of [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate?
The InChIKey is SAXCNNFCPDKEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7/c1-6-21-16(19)23-12-15-14(25-17(20)22-7-2)9-8-13(24-15)10-11-18(3,4)5/h8-9,13-15H,6-7,12H2,1-5H3.
What are the key properties of [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate?
[6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate has a molecular weight of 354.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 16758932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).