methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate

C21H22O4 — CID 137392124

IUPACmethyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)C1CCC2(C1)OC(c1ccccc1)[C@H](c1ccccc1)O2
InChIInChI=1S/C21H22O4/c1-23-20(22)17-12-13-21(14-17)24-18(15-8-4-2-5-9-15)19(25-21)16-10-6-3-7-11-16/h2-11,17-19H,12-14H2,1H3/t17?,18-,19?,21?/m0/s1
InChIKeyWKSVPLVFFZWDBT-PWWBFRNWSA-N
MW338.40 g/mol
LogP4.19
Rot. Bonds3

About methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate

methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate (PubChem CID 137392124) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
PubChem CID137392124
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namemethyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)C1CCC2(C1)OC(c1ccccc1)[C@H](c1ccccc1)O2
InChIInChI=1S/C21H22O4/c1-23-20(22)17-12-13-21(14-17)24-18(15-8-4-2-5-9-15)19(25-21)16-10-6-3-7-11-16/h2-11,17-19H,12-14H2,1H3/t17?,18-,19?,21?/m0/s1
InChIKeyWKSVPLVFFZWDBT-PWWBFRNWSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 15433275
methyl 5-phenyl-1-oxaspiro[2.3]hexane-2-carboxylate
CID 165444368
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
methyl (4R,5R)-2,2-diethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 175002789
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
CID 15806625
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl 2-oxaspiro[3.4]octane-6-carboxylate
CID 165356428
methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate
CID 99996163
methyl (2S,4R)-2-phenylpiperidine-4-carboxylate
CID 51441743
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate (CID 137392124) is methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate is COC(=O)C1CCC2(C1)OC(c1ccccc1)[C@H](c1ccccc1)O2.
What is the InChIKey of methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate?
The InChIKey is WKSVPLVFFZWDBT-PWWBFRNWSA-N. The full InChI is InChI=1S/C21H22O4/c1-23-20(22)17-12-13-21(14-17)24-18(15-8-4-2-5-9-15)19(25-21)16-10-6-3-7-11-16/h2-11,17-19H,12-14H2,1H3/t17?,18-,19?,21?/m0/s1.
What are the key properties of methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate?
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 137392124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).