2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid

C20H32O5 — CID 23815278

IUPAC2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
SMILESC=C[C@@]1(C)CCC2[C@@](C)(CC(=O)O)C(C(C)(C)C(=O)O)CC[C@@]2(C)O1
InChIInChI=1S/C20H32O5/c1-7-18(4)10-8-14-19(5,12-15(21)22)13(17(2,3)16(23)24)9-11-20(14,6)25-18/h7,13-14H,1,8-12H2,2-6H3,(H,21,22)(H,23,24)/t13?,14?,18-,19-,20+/m0/s1
InChIKeySNSXKAUSYCGEJL-JQAMBQSKSA-N
MW352.47 g/mol
LogP4.12
Rot. Bonds5

About 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid

2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid (PubChem CID 23815278) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
PubChem CID23815278
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
SMILESC=C[C@@]1(C)CCC2[C@@](C)(CC(=O)O)C(C(C)(C)C(=O)O)CC[C@@]2(C)O1
InChIInChI=1S/C20H32O5/c1-7-18(4)10-8-14-19(5,12-15(21)22)13(17(2,3)16(23)24)9-11-20(14,6)25-18/h7,13-14H,1,8-12H2,2-6H3,(H,21,22)(H,23,24)/t13?,14?,18-,19-,20+/m0/s1
InChIKeySNSXKAUSYCGEJL-JQAMBQSKSA-N
XLogP4.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid (CID 23815278) is 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid is C=C[C@@]1(C)CCC2[C@@](C)(CC(=O)O)C(C(C)(C)C(=O)O)CC[C@@]2(C)O1.
What is the InChIKey of 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The InChIKey is SNSXKAUSYCGEJL-JQAMBQSKSA-N. The full InChI is InChI=1S/C20H32O5/c1-7-18(4)10-8-14-19(5,12-15(21)22)13(17(2,3)16(23)24)9-11-20(14,6)25-18/h7,13-14H,1,8-12H2,2-6H3,(H,21,22)(H,23,24)/t13?,14?,18-,19-,20+/m0/s1.
What are the key properties of 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid has a molecular weight of 352.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 23815278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).