(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol

C20H30O3 — CID 169104128

IUPAC(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol
SMILESCCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1C#CC#C[C@@H](O)CC
InChIInChI=1S/C20H30O3/c1-5-7-8-9-10-11-15-18-19(23-20(3,4)22-18)16-13-12-14-17(21)6-2/h11,15,17-19,21H,5-10H2,1-4H3/b15-11+/t17-,18+,19+/m0/s1
InChIKeyYUPMMKQJGWWFAS-FUVUDHHMSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds7

About (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol

(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol (PubChem CID 169104128) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol
PubChem CID169104128
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol
SMILESCCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1C#CC#C[C@@H](O)CC
InChIInChI=1S/C20H30O3/c1-5-7-8-9-10-11-15-18-19(23-20(3,4)22-18)16-13-12-14-17(21)6-2/h11,15,17-19,21H,5-10H2,1-4H3/b15-11+/t17-,18+,19+/m0/s1
InChIKeyYUPMMKQJGWWFAS-FUVUDHHMSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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 (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol?
The IUPAC name of (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol (CID 169104128) is (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol.
What is the SMILES notation for (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol?
The canonical SMILES for (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol is CCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1C#CC#C[C@@H](O)CC.
What is the InChIKey of (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol?
The InChIKey is YUPMMKQJGWWFAS-FUVUDHHMSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-7-8-9-10-11-15-18-19(23-20(3,4)22-18)16-13-12-14-17(21)6-2/h11,15,17-19,21H,5-10H2,1-4H3/b15-11+/t17-,18+,19+/m0/s1.
What are the key properties of (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol?
(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol has a molecular weight of 318.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-ol is sourced from PubChem (CID 169104128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).