(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C12H22O2 — CID 59336408

IUPAC(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESCCC[C@@H]1CO[C@@H]2[C@@H](CCC)CO[C@H]12
InChIInChI=1S/C12H22O2/c1-3-5-9-7-13-12-10(6-4-2)8-14-11(9)12/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeyKKTYJWAYNODLCM-WRWGMCAJSA-N
MW198.31 g/mol
LogP2.62
Rot. Bonds4

About (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 59336408) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID59336408
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESCCC[C@@H]1CO[C@@H]2[C@@H](CCC)CO[C@H]12
InChIInChI=1S/C12H22O2/c1-3-5-9-7-13-12-10(6-4-2)8-14-11(9)12/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeyKKTYJWAYNODLCM-WRWGMCAJSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 59336408) is (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is CCC[C@@H]1CO[C@@H]2[C@@H](CCC)CO[C@H]12.
What is the InChIKey of (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is KKTYJWAYNODLCM-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-9-7-13-12-10(6-4-2)8-14-11(9)12/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 198.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 59336408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).