methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate

C21H20O4 — CID 134955043

IUPACmethyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)C[C@@]2(Cc3ccccc3CO2)O1
InChIInChI=1S/C21H20O4/c1-23-20(22)19-11-18(15-7-3-2-4-8-15)13-21(25-19)12-16-9-5-6-10-17(16)14-24-21/h2-11,18H,12-14H2,1H3/t18-,21+/m0/s1
InChIKeyUBTLOICQUHNJRC-GHTZIAJQSA-N
MW336.39 g/mol
LogP3.72
Rot. Bonds2

About methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate

methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate (PubChem CID 134955043) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate
PubChem CID134955043
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Namemethyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)C[C@@]2(Cc3ccccc3CO2)O1
InChIInChI=1S/C21H20O4/c1-23-20(22)19-11-18(15-7-3-2-4-8-15)13-21(25-19)12-16-9-5-6-10-17(16)14-24-21/h2-11,18H,12-14H2,1H3/t18-,21+/m0/s1
InChIKeyUBTLOICQUHNJRC-GHTZIAJQSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4S)-4-(4-methylphenyl)-2-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102435709
methyl (2S,4S)-2-naphthalen-2-yl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 10759883
methyl 4-phenyl-2-[tri(propan-2-yl)silylmethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71714778
methyl (3R,5S)-5-methoxy-3-phenylcyclopentene-1-carboxylate
CID 134847031
methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 12072267
CID 142437651
CID 142437651
methyl (4R,4aS,8aR)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 10916444
methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 59051940
methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate
CID 102021889
(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
CID 142437622
2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
CID 142437645
methyl (3R,4S)-2-hydroxy-3-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102492997

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate?
The IUPAC name of methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate (CID 134955043) is methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate.
What is the SMILES notation for methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate?
The canonical SMILES for methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate is COC(=O)C1=C[C@H](c2ccccc2)C[C@@]2(Cc3ccccc3CO2)O1.
What is the InChIKey of methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate?
The InChIKey is UBTLOICQUHNJRC-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H20O4/c1-23-20(22)19-11-18(15-7-3-2-4-8-15)13-21(25-19)12-16-9-5-6-10-17(16)14-24-21/h2-11,18H,12-14H2,1H3/t18-,21+/m0/s1.
What are the key properties of methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate?
methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate is sourced from PubChem (CID 134955043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).