(E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol

C21H36O5 — CID 102020974

IUPAC(E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@@H]1OC(C)(C)O[C@H]1COCOC
InChIInChI=1S/C21H36O5/c1-6-8-10-12-14-21(22,15-13-11-9-7-2)19-18(16-24-17-23-5)25-20(3,4)26-19/h12,14,18-19,22H,6-11,16-17H2,1-5H3/b14-12+/t18-,19+,21-/m0/s1
InChIKeyOCPUVSDFTOVVQS-LNYVVFMMSA-N
MW368.51 g/mol
LogP3.80
Rot. Bonds11

About (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol

(E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol (PubChem CID 102020974) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol.

Molecular Properties

Compound Name(E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol
PubChem CID102020974
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@@H]1OC(C)(C)O[C@H]1COCOC
InChIInChI=1S/C21H36O5/c1-6-8-10-12-14-21(22,15-13-11-9-7-2)19-18(16-24-17-23-5)25-20(3,4)26-19/h12,14,18-19,22H,6-11,16-17H2,1-5H3/b14-12+/t18-,19+,21-/m0/s1
InChIKeyOCPUVSDFTOVVQS-LNYVVFMMSA-N
XLogP3.80
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol?
The IUPAC name of (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol (CID 102020974) is (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol.
What is the SMILES notation for (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol?
The canonical SMILES for (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol is CCCCC#C[C@@](O)(/C=C/CCCC)[C@@H]1OC(C)(C)O[C@H]1COCOC.
What is the InChIKey of (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol?
The InChIKey is OCPUVSDFTOVVQS-LNYVVFMMSA-N. The full InChI is InChI=1S/C21H36O5/c1-6-8-10-12-14-21(22,15-13-11-9-7-2)19-18(16-24-17-23-5)25-20(3,4)26-19/h12,14,18-19,22H,6-11,16-17H2,1-5H3/b14-12+/t18-,19+,21-/m0/s1.
What are the key properties of (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol?
(E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol has a molecular weight of 368.51 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-[(4R,5S)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol is sourced from PubChem (CID 102020974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).