methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate

C17H21ClO4 — CID 163741003

IUPACmethyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1OC2(CCCCC2)OC1Cc1ccccc1Cl
InChIInChI=1S/C17H21ClO4/c1-20-16(19)15-14(11-12-7-3-4-8-13(12)18)21-17(22-15)9-5-2-6-10-17/h3-4,7-8,14-15H,2,5-6,9-11H2,1H3/t14?,15-/m1/s1
InChIKeyLHRVKMVLVYDRIA-YSSOQSIOSA-N
MW324.80 g/mol
LogP3.50
Rot. Bonds3

About methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate

methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate (PubChem CID 163741003) has the molecular formula C17H21ClO4 and a molecular weight of 324.80 g/mol. Its IUPAC name is methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate
PubChem CID163741003
Molecular FormulaC17H21ClO4
Molecular Weight324.80 g/mol
Exact Mass324.11
IUPAC Namemethyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1OC2(CCCCC2)OC1Cc1ccccc1Cl
InChIInChI=1S/C17H21ClO4/c1-20-16(19)15-14(11-12-7-3-4-8-13(12)18)21-17(22-15)9-5-2-6-10-17/h3-4,7-8,14-15H,2,5-6,9-11H2,1H3/t14?,15-/m1/s1
InChIKeyLHRVKMVLVYDRIA-YSSOQSIOSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151803
[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 118379052
[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate
CID 118151907
methyl 2-(2-fluorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 123610795
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151823
(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane
CID 141385220
2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
CID 144861581
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
N-[(2-chlorophenyl)methyl]spiro[4.5]decan-8-amine
CID 114817057
2-(2,3-dichlorophenyl)-1-(1-methoxycyclohexyl)ethanone
CID 107308035
N'-[(2-chlorophenyl)methyl]-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7647092
(1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol
CID 132548207

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate (CID 163741003) is methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1OC2(CCCCC2)OC1Cc1ccccc1Cl.
What is the InChIKey of methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is LHRVKMVLVYDRIA-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H21ClO4/c1-20-16(19)15-14(11-12-7-3-4-8-13(12)18)21-17(22-15)9-5-2-6-10-17/h3-4,7-8,14-15H,2,5-6,9-11H2,1H3/t14?,15-/m1/s1.
What are the key properties of methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate?
methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate has a molecular weight of 324.80 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 163741003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).