[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate

C18H21ClO4 — CID 3246116

IUPAC[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)=C[C@H]1[C@@H](COC(=O)c2cc3c(cc2Cl)OCO3)C1(C)C
InChIInChI=1S/C18H21ClO4/c1-10(2)5-12-13(18(12,3)4)8-21-17(20)11-6-15-16(7-14(11)19)23-9-22-15/h5-7,12-13H,8-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyAXLBVVLIPLJARG-QWHCGFSZSA-N
MW336.82 g/mol
LogP4.46
Rot. Bonds4

About [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate

[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 3246116) has the molecular formula C18H21ClO4 and a molecular weight of 336.82 g/mol. Its IUPAC name is [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID3246116
Molecular FormulaC18H21ClO4
Molecular Weight336.82 g/mol
Exact Mass336.11
IUPAC Name[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)=C[C@H]1[C@@H](COC(=O)c2cc3c(cc2Cl)OCO3)C1(C)C
InChIInChI=1S/C18H21ClO4/c1-10(2)5-12-13(18(12,3)4)8-21-17(20)11-6-15-16(7-14(11)19)23-9-22-15/h5-7,12-13H,8-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyAXLBVVLIPLJARG-QWHCGFSZSA-N
XLogP4.46
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 ≤ 54.46
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 [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate (CID 3246116) is [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate is CC(C)=C[C@H]1[C@@H](COC(=O)c2cc3c(cc2Cl)OCO3)C1(C)C.
What is the InChIKey of [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is AXLBVVLIPLJARG-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21ClO4/c1-10(2)5-12-13(18(12,3)4)8-21-17(20)11-6-15-16(7-14(11)19)23-9-22-15/h5-7,12-13H,8-9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate?
[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 6-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3246116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).