(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol

C17H24O3 — CID 44566958

IUPAC(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
SMILESC=CCCCCC/C=C/[C@H](O)C#CC#C[C@@H](O)[C@H](C)O
InChIInChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1
InChIKeyBEZRAMBFCSSHHE-MTQUPGJJSA-N
MW276.38 g/mol
LogP1.79
Rot. Bonds8

About (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol

(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol (PubChem CID 44566958) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol.

Molecular Properties

Compound Name(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
PubChem CID44566958
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
SMILESC=CCCCCC/C=C/[C@H](O)C#CC#C[C@@H](O)[C@H](C)O
InChIInChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1
InChIKeyBEZRAMBFCSSHHE-MTQUPGJJSA-N
XLogP1.79
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
CID 71405899
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
CID 162974276
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
CID 102004534
(8S)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CID 162870727
3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol
CID 95359688
[(9E,11R,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 86311070
[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 54413553
[(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 11652871
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738

Frequently Asked Questions

What is the IUPAC name of (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol?
The IUPAC name of (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol (CID 44566958) is (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol.
What is the SMILES notation for (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol?
The canonical SMILES for (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol is C=CCCCCC/C=C/[C@H](O)C#CC#C[C@@H](O)[C@H](C)O.
What is the InChIKey of (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol?
The InChIKey is BEZRAMBFCSSHHE-MTQUPGJJSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1.
What are the key properties of (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol?
(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol has a molecular weight of 276.38 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol is sourced from PubChem (CID 44566958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).