(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol

C17H26O2 — CID 162849739

IUPAC(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](O)CC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyWDZQEROINMBCOK-YESZJQIVSA-N
MW262.39 g/mol
LogP3.28
Rot. Bonds8

About (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol

(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol (PubChem CID 162849739) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol
PubChem CID162849739
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](O)CC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyWDZQEROINMBCOK-YESZJQIVSA-N
XLogP3.28
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol
CID 46854481
(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane
CID 11108037
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-heptyl-3-octyloxirane
CID 57269313
(2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane
CID 11131031
2-butyl-3-undecyloxirane
CID 88518775
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929
2-ethyl-3-henicosyloxirane
CID 20501424

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol?
The IUPAC name of (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol (CID 162849739) is (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol.
What is the SMILES notation for (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol?
The canonical SMILES for (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol is CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](O)CC.
What is the InChIKey of (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol?
The InChIKey is WDZQEROINMBCOK-YESZJQIVSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol?
(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol has a molecular weight of 262.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol is sourced from PubChem (CID 162849739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).