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

C20H32O6 — CID 162893181

IUPAC2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H]1CC[C@]2(C)O[C@@](C)([C@@H]3CO3)CC[C@H]2[C@]1(C)CC(=O)O
InChIInChI=1S/C20H32O6/c1-17(2,16(23)24)12-6-8-19(4)13(18(12,3)10-15(21)22)7-9-20(5,26-19)14-11-25-14/h12-14H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12-,13+,14+,18-,19+,20-/m1/s1
InChIKeyOQHHMEQHMAJSTD-NTSZXJHNSA-N
MW368.47 g/mol
LogP3.33
Rot. Bonds5

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

2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid (PubChem CID 162893181) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
PubChem CID162893181
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H]1CC[C@]2(C)O[C@@](C)([C@@H]3CO3)CC[C@H]2[C@]1(C)CC(=O)O
InChIInChI=1S/C20H32O6/c1-17(2,16(23)24)12-6-8-19(4)13(18(12,3)10-15(21)22)7-9-20(5,26-19)14-11-25-14/h12-14H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12-,13+,14+,18-,19+,20-/m1/s1
InChIKeyOQHHMEQHMAJSTD-NTSZXJHNSA-N
XLogP3.33
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

Libertalide H
CID 139589839
[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate
CID 162643368
(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,8-dihydroxy-6a-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162659737
CID 162886592
CID 162886592
(4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
CID 163031761
Libertalide G
CID 139589838
Excoecarin F
CID 15372475
17,24-Epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane
CID 24764364
[(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 24882462
2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2R)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
CID 162893180
(3R,4aR,6aR,7S,10aS,10bR)-3-[(1S)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 162917345
(3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 163186484

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid (CID 162893181) is 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)[C@H]1CC[C@]2(C)O[C@@](C)([C@@H]3CO3)CC[C@H]2[C@]1(C)CC(=O)O.
What is the InChIKey of 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The InChIKey is OQHHMEQHMAJSTD-NTSZXJHNSA-N. The full InChI is InChI=1S/C20H32O6/c1-17(2,16(23)24)12-6-8-19(4)13(18(12,3)10-15(21)22)7-9-20(5,26-19)14-11-25-14/h12-14H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12-,13+,14+,18-,19+,20-/m1/s1.
What are the key properties of 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid has a molecular weight of 368.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 162893181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).