(3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran

C15H28O2 — CID 134903506

IUPAC(3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
SMILESCCCCCC1O[C@H]2OCCC[C@H]2[C@@H]1C(C)C
InChIInChI=1S/C15H28O2/c1-4-5-6-9-13-14(11(2)3)12-8-7-10-16-15(12)17-13/h11-15H,4-10H2,1-3H3/t12-,13?,14-,15+/m0/s1
InChIKeyDTXBEFVTKBCKDN-AVOUXACISA-N
MW240.39 g/mol
LogP3.99
Rot. Bonds5

About (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran

(3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran (PubChem CID 134903506) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran.

Molecular Properties

Compound Name(3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
PubChem CID134903506
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
SMILESCCCCCC1O[C@H]2OCCC[C@H]2[C@@H]1C(C)C
InChIInChI=1S/C15H28O2/c1-4-5-6-9-13-14(11(2)3)12-8-7-10-16-15(12)17-13/h11-15H,4-10H2,1-3H3/t12-,13?,14-,15+/m0/s1
InChIKeyDTXBEFVTKBCKDN-AVOUXACISA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran?
The IUPAC name of (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran (CID 134903506) is (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran.
What is the SMILES notation for (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran?
The canonical SMILES for (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran is CCCCCC1O[C@H]2OCCC[C@H]2[C@@H]1C(C)C.
What is the InChIKey of (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran?
The InChIKey is DTXBEFVTKBCKDN-AVOUXACISA-N. The full InChI is InChI=1S/C15H28O2/c1-4-5-6-9-13-14(11(2)3)12-8-7-10-16-15(12)17-13/h11-15H,4-10H2,1-3H3/t12-,13?,14-,15+/m0/s1.
What are the key properties of (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran?
(3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran has a molecular weight of 240.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-2-pentyl-3-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran is sourced from PubChem (CID 134903506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).