4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid

C22H36O6 — CID 123183159

IUPAC4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid
SMILESCCC1(C(C)C)C(C(=O)O)C(C(=O)OC2COC3CCOC32)C1(CC)C(C)C
InChIInChI=1S/C22H36O6/c1-7-21(12(3)4)16(19(23)24)17(22(21,8-2)13(5)6)20(25)28-15-11-27-14-9-10-26-18(14)15/h12-18H,7-11H2,1-6H3,(H,23,24)
InChIKeyIVCYYFCHNIUTFE-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.52
Rot. Bonds7

About 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid

4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 123183159) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid
PubChem CID123183159
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid
SMILESCCC1(C(C)C)C(C(=O)O)C(C(=O)OC2COC3CCOC32)C1(CC)C(C)C
InChIInChI=1S/C22H36O6/c1-7-21(12(3)4)16(19(23)24)17(22(21,8-2)13(5)6)20(25)28-15-11-27-14-9-10-26-18(14)15/h12-18H,7-11H2,1-6H3,(H,23,24)
InChIKeyIVCYYFCHNIUTFE-UHFFFAOYSA-N
XLogP3.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid (CID 123183159) is 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid is CCC1(C(C)C)C(C(=O)O)C(C(=O)OC2COC3CCOC32)C1(CC)C(C)C.
What is the InChIKey of 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is IVCYYFCHNIUTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-7-21(12(3)4)16(19(23)24)17(22(21,8-2)13(5)6)20(25)28-15-11-27-14-9-10-26-18(14)15/h12-18H,7-11H2,1-6H3,(H,23,24).
What are the key properties of 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid?
4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 396.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123183159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).