methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate

C20H20O3 — CID 134949481

IUPACmethyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)c2ccccc2[C@H]2CCC[C@]21O
InChIInChI=1S/C20H20O3/c1-23-18(21)20(14-8-3-2-4-9-14)17-11-6-5-10-15(17)16-12-7-13-19(16,20)22/h2-6,8-11,16,22H,7,12-13H2,1H3/t16-,19+,20+/m1/s1
InChIKeyHFCHWLGALYELRO-UXPWSPDFSA-N
MW308.38 g/mol
LogP3.16
Rot. Bonds2

About methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate

methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate (PubChem CID 134949481) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate
PubChem CID134949481
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Namemethyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)c2ccccc2[C@H]2CCC[C@]21O
InChIInChI=1S/C20H20O3/c1-23-18(21)20(14-8-3-2-4-9-14)17-11-6-5-10-15(17)16-12-7-13-19(16,20)22/h2-6,8-11,16,22H,7,12-13H2,1H3/t16-,19+,20+/m1/s1
InChIKeyHFCHWLGALYELRO-UXPWSPDFSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate with MolForge

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Related Compounds

(2-Hydroxybicyclo(2.2.1)heptan-2-yl)(phenyl)acetic acid
CID 32252
9-Methyl-9H-fluorene-9-carboxylic acid
CID 3587802
2-Phenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 15055778
1-benzyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 65407003
2,7-Di-tert-butylfluorene-9-carboxylic acid
CID 4419975
Methyl 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-hydroxy-2-indanecarboxylate
CID 382682
3-[9H-fluoren-9-yl(hydroxy)methyl]tetrahydrofuran-2-one
CID 366016
methyl 2-benzyl-1-hydroxy-3,5,6,7-tetrahydro-1H-s-indacene-2-carboxylate
CID 385702
Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate
CID 385706
dimethyl (2S)-7-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate
CID 138985164
dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate
CID 138985165
methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate
CID 10858880

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate?
The IUPAC name of methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate (CID 134949481) is methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate is COC(=O)[C@]1(c2ccccc2)c2ccccc2[C@H]2CCC[C@]21O.
What is the InChIKey of methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate?
The InChIKey is HFCHWLGALYELRO-UXPWSPDFSA-N. The full InChI is InChI=1S/C20H20O3/c1-23-18(21)20(14-8-3-2-4-9-14)17-11-6-5-10-15(17)16-12-7-13-19(16,20)22/h2-6,8-11,16,22H,7,12-13H2,1H3/t16-,19+,20+/m1/s1.
What are the key properties of methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate?
methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,8bR)-3a-hydroxy-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[a]indene-4-carboxylate is sourced from PubChem (CID 134949481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).