trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C18H21ClO4 — CID 76956062

IUPACtrans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@@H]1[C@H](C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C
InChIInChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3/t12-,16-/m1/s1
InChIKeyKPMWGGRSOPMANK-MLGOLLRUSA-N
MW336.82 g/mol
LogP4.35
Rot. Bonds4

About trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 76956062) has the molecular formula C18H21ClO4 and a molecular weight of 336.82 g/mol. Its IUPAC name is trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID76956062
Molecular FormulaC18H21ClO4
Molecular Weight336.82 g/mol
Exact Mass336.11
IUPAC Nametrans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@@H]1[C@H](C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C
InChIInChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3/t12-,16-/m1/s1
InChIKeyKPMWGGRSOPMANK-MLGOLLRUSA-N
XLogP4.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 76956062) is trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C[C@@H]1[C@H](C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C.
What is the InChIKey of trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is KPMWGGRSOPMANK-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3/t12-,16-/m1/s1.
What are the key properties of trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 76956062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).