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

C20H25NO5 — CID 110144734

IUPAC3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2cccc(C(=O)O)c2)O[C@H]2[C@H](O)C(C)=CC[C@H]21
InChIInChI=1S/C20H25NO5/c1-11-7-8-15-18(17(11)23)26-16(10-20(15,3)21-12(2)22)13-5-4-6-14(9-13)19(24)25/h4-7,9,15-18,23H,8,10H2,1-3H3,(H,21,22)(H,24,25)/t15-,16+,17-,18-,20+/m1/s1
InChIKeyADPKYMVYSQDUFO-LYYGHALDSA-N
MW359.42 g/mol
LogP2.44
Rot. Bonds3

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

3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid (PubChem CID 110144734) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid
PubChem CID110144734
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2cccc(C(=O)O)c2)O[C@H]2[C@H](O)C(C)=CC[C@H]21
InChIInChI=1S/C20H25NO5/c1-11-7-8-15-18(17(11)23)26-16(10-20(15,3)21-12(2)22)13-5-4-6-14(9-13)19(24)25/h4-7,9,15-18,23H,8,10H2,1-3H3,(H,21,22)(H,24,25)/t15-,16+,17-,18-,20+/m1/s1
InChIKeyADPKYMVYSQDUFO-LYYGHALDSA-N
XLogP2.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid?
The IUPAC name of 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid (CID 110144734) is 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid?
The canonical SMILES for 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid is CC(=O)N[C@@]1(C)C[C@@H](c2cccc(C(=O)O)c2)O[C@H]2[C@H](O)C(C)=CC[C@H]21.
What is the InChIKey of 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid?
The InChIKey is ADPKYMVYSQDUFO-LYYGHALDSA-N. The full InChI is InChI=1S/C20H25NO5/c1-11-7-8-15-18(17(11)23)26-16(10-20(15,3)21-12(2)22)13-5-4-6-14(9-13)19(24)25/h4-7,9,15-18,23H,8,10H2,1-3H3,(H,21,22)(H,24,25)/t15-,16+,17-,18-,20+/m1/s1.
What are the key properties of 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid?
3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid has a molecular weight of 359.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid is sourced from PubChem (CID 110144734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).