(3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol

C20H30O3 — CID 10805530

IUPAC(3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
SMILESC=C[C@@H](O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C20H30O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h6,17-19,21H,2,5,7-9,12,15-16H2,1,3-4H3/t17-,18+,19+/m1/s1
InChIKeyJVJTWOPEMAGFNK-QYZOEREBSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds8

About (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol

(3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol (PubChem CID 10805530) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
PubChem CID10805530
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
SMILESC=C[C@@H](O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C20H30O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h6,17-19,21H,2,5,7-9,12,15-16H2,1,3-4H3/t17-,18+,19+/m1/s1
InChIKeyJVJTWOPEMAGFNK-QYZOEREBSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The IUPAC name of (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol (CID 10805530) is (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol.
What is the SMILES notation for (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The canonical SMILES for (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol is C=C[C@@H](O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC.
What is the InChIKey of (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The InChIKey is JVJTWOPEMAGFNK-QYZOEREBSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h6,17-19,21H,2,5,7-9,12,15-16H2,1,3-4H3/t17-,18+,19+/m1/s1.
What are the key properties of (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
(3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol has a molecular weight of 318.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol is sourced from PubChem (CID 10805530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).