ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate

C19H30O8 — CID 10927160

IUPACethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)CO[C@@]12O[C@H]([C@H]1COC(C)(C)O1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H30O8/c1-7-21-16(20)12-10(2)8-23-19(12)15-14(25-18(5,6)27-15)13(26-19)11-9-22-17(3,4)24-11/h10-15H,7-9H2,1-6H3/t10-,11+,12-,13+,14-,15-,19+/m0/s1
InChIKeyJLJSUZZXKQEXDK-INRDTWCFSA-N
MW386.44 g/mol
LogP1.60
Rot. Bonds3

About ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate

ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate (PubChem CID 10927160) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate
PubChem CID10927160
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Nameethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)CO[C@@]12O[C@H]([C@H]1COC(C)(C)O1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H30O8/c1-7-21-16(20)12-10(2)8-23-19(12)15-14(25-18(5,6)27-15)13(26-19)11-9-22-17(3,4)24-11/h10-15H,7-9H2,1-6H3/t10-,11+,12-,13+,14-,15-,19+/m0/s1
InChIKeyJLJSUZZXKQEXDK-INRDTWCFSA-N
XLogP1.60
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate?
The IUPAC name of ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate (CID 10927160) is ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate.
What is the SMILES notation for ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate?
The canonical SMILES for ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate is CCOC(=O)[C@@H]1[C@@H](C)CO[C@@]12O[C@H]([C@H]1COC(C)(C)O1)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate?
The InChIKey is JLJSUZZXKQEXDK-INRDTWCFSA-N. The full InChI is InChI=1S/C19H30O8/c1-7-21-16(20)12-10(2)8-23-19(12)15-14(25-18(5,6)27-15)13(26-19)11-9-22-17(3,4)24-11/h10-15H,7-9H2,1-6H3/t10-,11+,12-,13+,14-,15-,19+/m0/s1.
What are the key properties of ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate?
ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3'R,3aS,4R,4'R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate is sourced from PubChem (CID 10927160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).