methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate

C16H18Cl2O4 — CID 163913824

IUPACmethyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
SMILESCCC1(CC)O[C@@H](C(=O)OC)[C@H](C2=C(Cl)C=C(Cl)CC#C2)O1
InChIInChI=1S/C16H18Cl2O4/c1-4-16(5-2)21-13(14(22-16)15(19)20-3)11-8-6-7-10(17)9-12(11)18/h9,13-14H,4-5,7H2,1-3H3/t13-,14+/m0/s1
InChIKeyQUMQSEBKBZIURN-UONOGXRCSA-N
MW345.22 g/mol
LogP3.48
Rot. Bonds4

About methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate (PubChem CID 163913824) has the molecular formula C16H18Cl2O4 and a molecular weight of 345.22 g/mol. Its IUPAC name is methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
PubChem CID163913824
Molecular FormulaC16H18Cl2O4
Molecular Weight345.22 g/mol
Exact Mass344.06
IUPAC Namemethyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
SMILESCCC1(CC)O[C@@H](C(=O)OC)[C@H](C2=C(Cl)C=C(Cl)CC#C2)O1
InChIInChI=1S/C16H18Cl2O4/c1-4-16(5-2)21-13(14(22-16)15(19)20-3)11-8-6-7-10(17)9-12(11)18/h9,13-14H,4-5,7H2,1-3H3/t13-,14+/m0/s1
InChIKeyQUMQSEBKBZIURN-UONOGXRCSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 123181972
Methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 123333370
Ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 123349374
Methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate
CID 123817133
ethyl 5-[(2Z,4Z,6E)-3-chloronona-2,4,6-trien-2-yl]-2-methyl-1,3-dioxolane-4-carboxylate
CID 137504475
methyl 2-methyl-5-[(3E,5Z)-3-methylnona-3,5-dien-7-yn-4-yl]-1,3-dioxolane-4-carboxylate
CID 137504621
methyl (4R,5S)-5-[(3Z,5E)-4,6-dichlorohepta-1,3,5-trien-3-yl]-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 173790160

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate (CID 163913824) is methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate is CCC1(CC)O[C@@H](C(=O)OC)[C@H](C2=C(Cl)C=C(Cl)CC#C2)O1.
What is the InChIKey of methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is QUMQSEBKBZIURN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18Cl2O4/c1-4-16(5-2)21-13(14(22-16)15(19)20-3)11-8-6-7-10(17)9-12(11)18/h9,13-14H,4-5,7H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 345.22 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 163913824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).