[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane

C30H46O8 — CID 123797725

IUPAC[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
SMILESCC.CC.CC.CC.COc1ccc(C(=O)OC2CO[C@@H]3C(OC(=O)c4ccc(OC)cc4)CO[C@H]23)cc1
InChIInChI=1S/C22H22O8.4C2H6/c1-25-15-7-3-13(4-8-15)21(23)29-17-11-27-20-18(12-28-19(17)20)30-22(24)14-5-9-16(26-2)10-6-14;4*1-2/h3-10,17-20H,11-12H2,1-2H3;4*1-2H3/t17?,18?,19-,20-;;;;/m1..../s1
InChIKeyOISMTWXHRFCMEZ-CKYSYVORSA-N
MW534.69 g/mol
LogP6.36
Rot. Bonds6

About [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane

[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane (PubChem CID 123797725) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane.

Molecular Properties

Compound Name[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
PubChem CID123797725
Molecular FormulaC30H46O8
Molecular Weight534.69 g/mol
Exact Mass534.32
IUPAC Name[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
SMILESCC.CC.CC.CC.COc1ccc(C(=O)OC2CO[C@@H]3C(OC(=O)c4ccc(OC)cc4)CO[C@H]23)cc1
InChIInChI=1S/C22H22O8.4C2H6/c1-25-15-7-3-13(4-8-15)21(23)29-17-11-27-20-18(12-28-19(17)20)30-22(24)14-5-9-16(26-2)10-6-14;4*1-2/h3-10,17-20H,11-12H2,1-2H3;4*1-2H3/t17?,18?,19-,20-;;;;/m1..../s1
InChIKeyOISMTWXHRFCMEZ-CKYSYVORSA-N
XLogP6.36
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane?
The IUPAC name of [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane (CID 123797725) is [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane.
What is the SMILES notation for [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane?
The canonical SMILES for [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane is CC.CC.CC.CC.COc1ccc(C(=O)OC2CO[C@@H]3C(OC(=O)c4ccc(OC)cc4)CO[C@H]23)cc1.
What is the InChIKey of [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane?
The InChIKey is OISMTWXHRFCMEZ-CKYSYVORSA-N. The full InChI is InChI=1S/C22H22O8.4C2H6/c1-25-15-7-3-13(4-8-15)21(23)29-17-11-27-20-18(12-28-19(17)20)30-22(24)14-5-9-16(26-2)10-6-14;4*1-2/h3-10,17-20H,11-12H2,1-2H3;4*1-2H3/t17?,18?,19-,20-;;;;/m1..../s1.
What are the key properties of [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane?
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane has a molecular weight of 534.69 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane is sourced from PubChem (CID 123797725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).