(1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid

C21H20O4 — CID 11911315

IUPAC(1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C21H20O4/c1-21(20(24)25)17(15-10-6-3-7-11-15)13-12-16(18(21)19(22)23)14-8-4-2-5-9-14/h2-13,16-18H,1H3,(H,22,23)(H,24,25)/t16-,17-,18-,21-/m1/s1
InChIKeyNOPCSNLZJFWADF-NEYJZJCJSA-N
MW336.39 g/mol
LogP3.92
Rot. Bonds4

About (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid

(1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 11911315) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID11911315
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C21H20O4/c1-21(20(24)25)17(15-10-6-3-7-11-15)13-12-16(18(21)19(22)23)14-8-4-2-5-9-14/h2-13,16-18H,1H3,(H,22,23)(H,24,25)/t16-,17-,18-,21-/m1/s1
InChIKeyNOPCSNLZJFWADF-NEYJZJCJSA-N
XLogP3.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid (CID 11911315) is (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid is C[C@@]1(C(=O)O)[C@@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is NOPCSNLZJFWADF-NEYJZJCJSA-N. The full InChI is InChI=1S/C21H20O4/c1-21(20(24)25)17(15-10-6-3-7-11-15)13-12-16(18(21)19(22)23)14-8-4-2-5-9-14/h2-13,16-18H,1H3,(H,22,23)(H,24,25)/t16-,17-,18-,21-/m1/s1.
What are the key properties of (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid?
(1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R)-1-methyl-3,6-diphenylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 11911315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).