(2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran

C21H40O — CID 134931643

IUPAC(2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran
SMILESCCCCCCCC[C@H]1CC=C[C@H](CCCCCCCC)O1
InChIInChI=1S/C21H40O/c1-3-5-7-9-11-13-16-20-18-15-19-21(22-20)17-14-12-10-8-6-4-2/h15,18,20-21H,3-14,16-17,19H2,1-2H3/t20-,21-/m0/s1
InChIKeyNOSLTCUUPPNVTH-SFTDATJTSA-N
MW308.55 g/mol
LogP7.20
Rot. Bonds14

About (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran

(2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran (PubChem CID 134931643) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran
PubChem CID134931643
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name(2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran
SMILESCCCCCCCC[C@H]1CC=C[C@H](CCCCCCCC)O1
InChIInChI=1S/C21H40O/c1-3-5-7-9-11-13-16-20-18-15-19-21(22-20)17-14-12-10-8-6-4-2/h15,18,20-21H,3-14,16-17,19H2,1-2H3/t20-,21-/m0/s1
InChIKeyNOSLTCUUPPNVTH-SFTDATJTSA-N
XLogP7.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-11S,12S-Epoxy-6Z,9Z-heneicosadiene
CID 10494907
9R,10S-Epoxy-3Z,6Z-heneicosadiene
CID 11833742
2H-Pyran, 2-butyl-3,6-dihydro-4,6-dimethyl-
CID 91148
9R,10S-Epoxy-6Z-heneicosene
CID 11809018
6S,7R-Epoxy-9Z-nonadecene
CID 15708146
9S,10R-Epoxy-6Z-octadecene
CID 56936247
6,7-Epoxy-9Z-octadecene
CID 56936248
9R,10S-Epoxy-3Z,6Z-eicosadiene
CID 56936259
9S,10R-Epoxy-6Z-nonadecene
CID 15708132
9R,10S-Epoxy-6Z-eicosene
CID 15708134
6R,7S-Epoxy-9Z-nonadecene
CID 15708145
9S,10R-Epoxy-3Z,6Z-eicosadiene
CID 56936260

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran (CID 134931643) is (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran is CCCCCCCC[C@H]1CC=C[C@H](CCCCCCCC)O1.
What is the InChIKey of (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran?
The InChIKey is NOSLTCUUPPNVTH-SFTDATJTSA-N. The full InChI is InChI=1S/C21H40O/c1-3-5-7-9-11-13-16-20-18-15-19-21(22-20)17-14-12-10-8-6-4-2/h15,18,20-21H,3-14,16-17,19H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran?
(2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran has a molecular weight of 308.55 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 134931643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).