(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran

C15H24O2 — CID 10889919

IUPAC(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran
SMILESCCCCCC[C@@H]1OCC=C2C(C)=CCO[C@@H]21
InChIInChI=1S/C15H24O2/c1-3-4-5-6-7-14-15-13(9-11-16-14)12(2)8-10-17-15/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyZRSXWAHHXQQRGR-GJZGRUSLSA-N
MW236.35 g/mol
LogP3.63
Rot. Bonds5

About (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran

(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran (PubChem CID 10889919) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran.

Molecular Properties

Compound Name(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran
PubChem CID10889919
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran
SMILESCCCCCC[C@@H]1OCC=C2C(C)=CCO[C@@H]21
InChIInChI=1S/C15H24O2/c1-3-4-5-6-7-14-15-13(9-11-16-14)12(2)8-10-17-15/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyZRSXWAHHXQQRGR-GJZGRUSLSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.63
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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Related Compounds

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CID 123196114
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(4E)-4-(2-methylprop-2-enylidene)-2,3,6,7,8,8a-hexahydrochromene
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(4E)-4-propylidene-2,3,6,7,8,8a-hexahydrochromene
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Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran?
The IUPAC name of (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran (CID 10889919) is (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran.
What is the SMILES notation for (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran?
The canonical SMILES for (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran is CCCCCC[C@@H]1OCC=C2C(C)=CCO[C@@H]21.
What is the InChIKey of (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran?
The InChIKey is ZRSXWAHHXQQRGR-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-5-6-7-14-15-13(9-11-16-14)12(2)8-10-17-15/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran?
(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran has a molecular weight of 236.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydropyrano[3,4-b]pyran is sourced from PubChem (CID 10889919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).