benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate

C20H22O4 — CID 134949479

IUPACbenzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate
SMILESCOc1cccc2c1[C@@](C)(C(=O)OCc1ccccc1)[C@@](C)(O)C2
InChIInChI=1S/C20H22O4/c1-19(22)12-15-10-7-11-16(23-3)17(15)20(19,2)18(21)24-13-14-8-5-4-6-9-14/h4-11,22H,12-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyDDNYLZVZEHGSEV-PMACEKPBSA-N
MW326.39 g/mol
LogP3.00
Rot. Bonds4

About benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate

benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate (PubChem CID 134949479) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate
PubChem CID134949479
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namebenzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate
SMILESCOc1cccc2c1[C@@](C)(C(=O)OCc1ccccc1)[C@@](C)(O)C2
InChIInChI=1S/C20H22O4/c1-19(22)12-15-10-7-11-16(23-3)17(15)20(19,2)18(21)24-13-14-8-5-4-6-9-14/h4-11,22H,12-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyDDNYLZVZEHGSEV-PMACEKPBSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate?
The IUPAC name of benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate (CID 134949479) is benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate.
What is the SMILES notation for benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate?
The canonical SMILES for benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate is COc1cccc2c1[C@@](C)(C(=O)OCc1ccccc1)[C@@](C)(O)C2.
What is the InChIKey of benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate?
The InChIKey is DDNYLZVZEHGSEV-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22O4/c1-19(22)12-15-10-7-11-16(23-3)17(15)20(19,2)18(21)24-13-14-8-5-4-6-9-14/h4-11,22H,12-13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate?
benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate is sourced from PubChem (CID 134949479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).