(3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

C21H38O3 — CID 10427277

IUPAC(3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILESCCCCC(CC)CC(C)C[C@@]1(CC)C[C@]2(CC)OC(=O)C[C@@H]2O1
InChIInChI=1S/C21H38O3/c1-6-10-11-17(7-2)12-16(5)14-20(8-3)15-21(9-4)18(23-20)13-19(22)24-21/h16-18H,6-15H2,1-5H3/t16?,17?,18-,20-,21-/m0/s1
InChIKeyFGLNXNIBANRHRG-YULUVSTGSA-N
MW338.53 g/mol
LogP5.65
Rot. Bonds10

About (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

(3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one (PubChem CID 10427277) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
PubChem CID10427277
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILESCCCCC(CC)CC(C)C[C@@]1(CC)C[C@]2(CC)OC(=O)C[C@@H]2O1
InChIInChI=1S/C21H38O3/c1-6-10-11-17(7-2)12-16(5)14-20(8-3)15-21(9-4)18(23-20)13-19(22)24-21/h16-18H,6-15H2,1-5H3/t16?,17?,18-,20-,21-/m0/s1
InChIKeyFGLNXNIBANRHRG-YULUVSTGSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The IUPAC name of (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one (CID 10427277) is (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one.
What is the SMILES notation for (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The canonical SMILES for (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one is CCCCC(CC)CC(C)C[C@@]1(CC)C[C@]2(CC)OC(=O)C[C@@H]2O1.
What is the InChIKey of (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The InChIKey is FGLNXNIBANRHRG-YULUVSTGSA-N. The full InChI is InChI=1S/C21H38O3/c1-6-10-11-17(7-2)12-16(5)14-20(8-3)15-21(9-4)18(23-20)13-19(22)24-21/h16-18H,6-15H2,1-5H3/t16?,17?,18-,20-,21-/m0/s1.
What are the key properties of (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
(3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one has a molecular weight of 338.53 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-5,6a-diethyl-5-(4-ethyl-2-methyloctyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one is sourced from PubChem (CID 10427277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).