(2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid

C25H34O8 — CID 67932229

IUPAC(2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)C(=O)C(=O)O3)[C@H]21
InChIInChI=1S/C25H34O8/c1-5-25(3,4)24(31)33-19-11-15(22(28)29)10-14-7-6-13(2)17(20(14)19)9-8-16-12-18(26)21(27)23(30)32-16/h6-7,10,13,15-20,26H,5,8-9,11-12H2,1-4H3,(H,28,29)/t13-,15+,16+,17-,18+,19-,20-/m0/s1
InChIKeyNJVPVQSOEHCQDY-FJEFBTNGSA-N
MW462.54 g/mol
LogP2.83
Rot. Bonds7

About (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid

(2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid (PubChem CID 67932229) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
PubChem CID67932229
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name(2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)C(=O)C(=O)O3)[C@H]21
InChIInChI=1S/C25H34O8/c1-5-25(3,4)24(31)33-19-11-15(22(28)29)10-14-7-6-13(2)17(20(14)19)9-8-16-12-18(26)21(27)23(30)32-16/h6-7,10,13,15-20,26H,5,8-9,11-12H2,1-4H3,(H,28,29)/t13-,15+,16+,17-,18+,19-,20-/m0/s1
InChIKeyNJVPVQSOEHCQDY-FJEFBTNGSA-N
XLogP2.83
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid (CID 67932229) is (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid is CCC(C)(C)C(=O)O[C@H]1C[C@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)C(=O)C(=O)O3)[C@H]21.
What is the InChIKey of (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is NJVPVQSOEHCQDY-FJEFBTNGSA-N. The full InChI is InChI=1S/C25H34O8/c1-5-25(3,4)24(31)33-19-11-15(22(28)29)10-14-7-6-13(2)17(20(14)19)9-8-16-12-18(26)21(27)23(30)32-16/h6-7,10,13,15-20,26H,5,8-9,11-12H2,1-4H3,(H,28,29)/t13-,15+,16+,17-,18+,19-,20-/m0/s1.
What are the key properties of (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid?
(2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 462.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 67932229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).