(3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol

C14H26O4 — CID 18602348

IUPAC(3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol
SMILESCC(C)CO[C@@]1(CC(C)C)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C14H26O4/c1-9(2)5-14(18-6-10(3)4)8-17-12-11(15)7-16-13(12)14/h9-13,15H,5-8H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyDXQDHWVXLSNKQN-MQYQWHSLSA-N
MW258.36 g/mol
LogP1.60
Rot. Bonds5

About (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol

(3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol (PubChem CID 18602348) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol
PubChem CID18602348
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol
SMILESCC(C)CO[C@@]1(CC(C)C)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C14H26O4/c1-9(2)5-14(18-6-10(3)4)8-17-12-11(15)7-16-13(12)14/h9-13,15H,5-8H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyDXQDHWVXLSNKQN-MQYQWHSLSA-N
XLogP1.60
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol (CID 18602348) is (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol is CC(C)CO[C@@]1(CC(C)C)CO[C@@H]2[C@H](O)CO[C@@H]21.
What is the InChIKey of (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol?
The InChIKey is DXQDHWVXLSNKQN-MQYQWHSLSA-N. The full InChI is InChI=1S/C14H26O4/c1-9(2)5-14(18-6-10(3)4)8-17-12-11(15)7-16-13(12)14/h9-13,15H,5-8H2,1-4H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol?
(3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol has a molecular weight of 258.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-(2-methylpropoxy)-6-(2-methylpropyl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol is sourced from PubChem (CID 18602348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).