(5S,6R)-5-heptyl-6-octyloxan-2-ol

C20H40O2 — CID 23401616

IUPAC(5S,6R)-5-heptyl-6-octyloxan-2-ol
SMILESCCCCCCCC[C@H]1OC(O)CC[C@@H]1CCCCCCC
InChIInChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-19-18(16-17-20(21)22-19)14-12-10-8-6-4-2/h18-21H,3-17H2,1-2H3/t18-,19+,20?/m0/s1
InChIKeyCVGVDJHFBKHLGU-ABZYKWASSA-N
MW312.54 g/mol
LogP6.21
Rot. Bonds13

About (5S,6R)-5-heptyl-6-octyloxan-2-ol

(5S,6R)-5-heptyl-6-octyloxan-2-ol (PubChem CID 23401616) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is (5S,6R)-5-heptyl-6-octyloxan-2-ol.

Molecular Properties

Compound Name(5S,6R)-5-heptyl-6-octyloxan-2-ol
PubChem CID23401616
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name(5S,6R)-5-heptyl-6-octyloxan-2-ol
SMILESCCCCCCCC[C@H]1OC(O)CC[C@@H]1CCCCCCC
InChIInChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-19-18(16-17-20(21)22-19)14-12-10-8-6-4-2/h18-21H,3-17H2,1-2H3/t18-,19+,20?/m0/s1
InChIKeyCVGVDJHFBKHLGU-ABZYKWASSA-N
XLogP6.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-4-methyloxolan-2-ol
CID 14120381
(2R,3S)-2-octyl-3-pentyloxane
CID 20849211
(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
4-amino-2-tetradecyloxolan-3-ol
CID 20764167
2-butyl-3-undecyloxirane
CID 88518775
(2R,3S)-2-butyl-4-pentyloxolan-3-ol
CID 10965887
(3R)-4-hexylcyclohexane-1,3-diol
CID 90224141
[2-(3-hexyloxiran-2-yl)cyclopropyl]methanol
CID 139967945
trans-(1R,2S)-2-hexylcyclopentan-1-ol
CID 10797255

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-heptyl-6-octyloxan-2-ol?
The IUPAC name of (5S,6R)-5-heptyl-6-octyloxan-2-ol (CID 23401616) is (5S,6R)-5-heptyl-6-octyloxan-2-ol.
What is the SMILES notation for (5S,6R)-5-heptyl-6-octyloxan-2-ol?
The canonical SMILES for (5S,6R)-5-heptyl-6-octyloxan-2-ol is CCCCCCCC[C@H]1OC(O)CC[C@@H]1CCCCCCC.
What is the InChIKey of (5S,6R)-5-heptyl-6-octyloxan-2-ol?
The InChIKey is CVGVDJHFBKHLGU-ABZYKWASSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-19-18(16-17-20(21)22-19)14-12-10-8-6-4-2/h18-21H,3-17H2,1-2H3/t18-,19+,20?/m0/s1.
What are the key properties of (5S,6R)-5-heptyl-6-octyloxan-2-ol?
(5S,6R)-5-heptyl-6-octyloxan-2-ol has a molecular weight of 312.54 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-heptyl-6-octyloxan-2-ol is sourced from PubChem (CID 23401616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).