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

C22H31NO5 — CID 110158655

IUPAC3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
SMILESCOCCC(=O)N[C@]1(C)C[C@H](c2cccc(C(=O)O)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C22H31NO5/c1-14-7-8-17-18(11-14)28-19(15-5-4-6-16(12-15)21(25)26)13-22(17,2)23-20(24)9-10-27-3/h4-6,12,14,17-19H,7-11,13H2,1-3H3,(H,23,24)(H,25,26)/t14-,17-,18-,19-,22-/m1/s1
InChIKeyMGYJXQSOBDEDQA-DHSNVRAJSA-N
MW389.49 g/mol
LogP3.56
Rot. Bonds6

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

3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid (PubChem CID 110158655) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
PubChem CID110158655
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
SMILESCOCCC(=O)N[C@]1(C)C[C@H](c2cccc(C(=O)O)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C22H31NO5/c1-14-7-8-17-18(11-14)28-19(15-5-4-6-16(12-15)21(25)26)13-22(17,2)23-20(24)9-10-27-3/h4-6,12,14,17-19H,7-11,13H2,1-3H3,(H,23,24)(H,25,26)/t14-,17-,18-,19-,22-/m1/s1
InChIKeyMGYJXQSOBDEDQA-DHSNVRAJSA-N
XLogP3.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid?
The IUPAC name of 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid (CID 110158655) is 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid is COCCC(=O)N[C@]1(C)C[C@H](c2cccc(C(=O)O)c2)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid?
The InChIKey is MGYJXQSOBDEDQA-DHSNVRAJSA-N. The full InChI is InChI=1S/C22H31NO5/c1-14-7-8-17-18(11-14)28-19(15-5-4-6-16(12-15)21(25)26)13-22(17,2)23-20(24)9-10-27-3/h4-6,12,14,17-19H,7-11,13H2,1-3H3,(H,23,24)(H,25,26)/t14-,17-,18-,19-,22-/m1/s1.
What are the key properties of 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid?
3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid has a molecular weight of 389.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid is sourced from PubChem (CID 110158655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).