trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate

C25H40O8 — CID 54019742

IUPACtrans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(C=C[C@@H]1[C@@H](COC(C)=O)C1(C(=O)OCC)C(=O)OCC)OC1CCCCO1
InChIInChI=1S/C25H40O8/c1-5-8-9-12-19(33-22-13-10-11-16-31-22)14-15-20-21(17-32-18(4)26)25(20,23(27)29-6-2)24(28)30-7-3/h14-15,19-22H,5-13,16-17H2,1-4H3/t19?,20-,21-,22?/m1/s1
InChIKeyKYCKSNPDMOCONH-PWAJEDTMSA-N
MW468.59 g/mol
LogP3.96
Rot. Bonds14

About trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate

trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 54019742) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID54019742
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Nametrans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(C=C[C@@H]1[C@@H](COC(C)=O)C1(C(=O)OCC)C(=O)OCC)OC1CCCCO1
InChIInChI=1S/C25H40O8/c1-5-8-9-12-19(33-22-13-10-11-16-31-22)14-15-20-21(17-32-18(4)26)25(20,23(27)29-6-2)24(28)30-7-3/h14-15,19-22H,5-13,16-17H2,1-4H3/t19?,20-,21-,22?/m1/s1
InChIKeyKYCKSNPDMOCONH-PWAJEDTMSA-N
XLogP3.96
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate (CID 54019742) is trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate is CCCCCC(C=C[C@@H]1[C@@H](COC(C)=O)C1(C(=O)OCC)C(=O)OCC)OC1CCCCO1.
What is the InChIKey of trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is KYCKSNPDMOCONH-PWAJEDTMSA-N. The full InChI is InChI=1S/C25H40O8/c1-5-8-9-12-19(33-22-13-10-11-16-31-22)14-15-20-21(17-32-18(4)26)25(20,23(27)29-6-2)24(28)30-7-3/h14-15,19-22H,5-13,16-17H2,1-4H3/t19?,20-,21-,22?/m1/s1.
What are the key properties of trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 468.59 g/mol, XLogP of 3.96, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 54019742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).