methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate

C12H17ClO3 — CID 11637342

IUPACmethyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
SMILESCOC(=O)C1=C2OC(CCl)CC2CCCC1
InChIInChI=1S/C12H17ClO3/c1-15-12(14)10-5-3-2-4-8-6-9(7-13)16-11(8)10/h8-9H,2-7H2,1H3
InChIKeyOPTWBFVVYNXCPD-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.63
Rot. Bonds2

About methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate

methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate (PubChem CID 11637342) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
PubChem CID11637342
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Namemethyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
SMILESCOC(=O)C1=C2OC(CCl)CC2CCCC1
InChIInChI=1S/C12H17ClO3/c1-15-12(14)10-5-3-2-4-8-6-9(7-13)16-11(8)10/h8-9H,2-7H2,1H3
InChIKeyOPTWBFVVYNXCPD-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate with MolForge

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Related Compounds

Ethyl 2-(chloromethyl)-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11572446
(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 10879977
(3Z,4R,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134899824
(3Z,4R,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134900125
(3Z,4S,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134981165
(3E,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-propyloxolan-2-one
CID 10444151
Ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11536072
(3Z,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 11832316
tert-butyl (2E)-8-chloro-2-(oxolan-2-ylidene)octanoate
CID 11162467
methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate
CID 11218844
4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one
CID 11253885
Methyl 2-(chloromethyl)-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11680338

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate (CID 11637342) is methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate is COC(=O)C1=C2OC(CCl)CC2CCCC1.
What is the InChIKey of methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate?
The InChIKey is OPTWBFVVYNXCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-15-12(14)10-5-3-2-4-8-6-9(7-13)16-11(8)10/h8-9H,2-7H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate?
methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate has a molecular weight of 244.72 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate is sourced from PubChem (CID 11637342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).