2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid

C20H27NO4 — CID 110142559

IUPAC2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
SMILESCC(=O)N[C@@]1(C)C[C@H](c2ccccc2C(=O)O)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C20H27NO4/c1-12-8-9-16-17(10-12)25-18(11-20(16,3)21-13(2)22)14-6-4-5-7-15(14)19(23)24/h4-7,12,16-18H,8-11H2,1-3H3,(H,21,22)(H,23,24)/t12-,16-,17-,18-,20+/m1/s1
InChIKeyFXPQZSBRPSTTNE-VHIZIOTASA-N
MW345.44 g/mol
LogP3.55
Rot. Bonds3

About 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid

2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid (PubChem CID 110142559) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
PubChem CID110142559
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
SMILESCC(=O)N[C@@]1(C)C[C@H](c2ccccc2C(=O)O)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C20H27NO4/c1-12-8-9-16-17(10-12)25-18(11-20(16,3)21-13(2)22)14-6-4-5-7-15(14)19(23)24/h4-7,12,16-18H,8-11H2,1-3H3,(H,21,22)(H,23,24)/t12-,16-,17-,18-,20+/m1/s1
InChIKeyFXPQZSBRPSTTNE-VHIZIOTASA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid?
The IUPAC name of 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid (CID 110142559) is 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid.
What is the SMILES notation for 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid?
The canonical SMILES for 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid is CC(=O)N[C@@]1(C)C[C@H](c2ccccc2C(=O)O)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid?
The InChIKey is FXPQZSBRPSTTNE-VHIZIOTASA-N. The full InChI is InChI=1S/C20H27NO4/c1-12-8-9-16-17(10-12)25-18(11-20(16,3)21-13(2)22)14-6-4-5-7-15(14)19(23)24/h4-7,12,16-18H,8-11H2,1-3H3,(H,21,22)(H,23,24)/t12-,16-,17-,18-,20+/m1/s1.
What are the key properties of 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid?
2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid is sourced from PubChem (CID 110142559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).