(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

C18H28O3 — CID 162880881

IUPAC(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
SMILESC=C[C@H](O)C#CC#CC[C@H](O)[C@@H](CCCCCCC)OC
InChIInChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3/t16-,17-,18+/m0/s1
InChIKeyQSLYECSTHSYXDL-OKZBNKHCSA-N
MW292.42 g/mol
LogP2.67
Rot. Bonds10

About (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol (PubChem CID 162880881) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol.

Molecular Properties

Compound Name(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
PubChem CID162880881
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
SMILESC=C[C@H](O)C#CC#CC[C@H](O)[C@@H](CCCCCCC)OC
InChIInChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3/t16-,17-,18+/m0/s1
InChIKeyQSLYECSTHSYXDL-OKZBNKHCSA-N
XLogP2.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
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

(3R,9S,10S)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 16656203
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672
(9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one
CID 16655583
(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol
CID 71761408
2-methoxynonane-1,1-diol
CID 175114695
(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
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(9R,10R)-10-ethenyl-9-methoxynonadecane
CID 102492829
(8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol
CID 102372663
(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol
CID 162983421
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(7R,8R)-pentadeca-2,4-diyne-1,7,8-triol
CID 46185437

Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol?
The IUPAC name of (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol (CID 162880881) is (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol.
What is the SMILES notation for (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol?
The canonical SMILES for (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol is C=C[C@H](O)C#CC#CC[C@H](O)[C@@H](CCCCCCC)OC.
What is the InChIKey of (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol?
The InChIKey is QSLYECSTHSYXDL-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3/t16-,17-,18+/m0/s1.
What are the key properties of (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol?
(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol has a molecular weight of 292.42 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol is sourced from PubChem (CID 162880881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).