(2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid

C25H38O7 — CID 67932228

IUPAC(2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIInChI=1S/C25H38O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h6-7,14-20,22,26H,5,8-13H2,1-4H3,(H,28,29)/t14-,15-,16-,17+,18+,19-,20-,22-/m0/s1
InChIKeyZQBXORBIEBLSGZ-UHVQSNBXSA-N
MW450.57 g/mol
LogP3.73
Rot. Bonds7

About (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid

(2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid (PubChem CID 67932228) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid
PubChem CID67932228
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name(2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIInChI=1S/C25H38O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h6-7,14-20,22,26H,5,8-13H2,1-4H3,(H,28,29)/t14-,15-,16-,17+,18+,19-,20-,22-/m0/s1
InChIKeyZQBXORBIEBLSGZ-UHVQSNBXSA-N
XLogP3.73
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid?
The IUPAC name of (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid (CID 67932228) is (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12.
What is the InChIKey of (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid?
The InChIKey is ZQBXORBIEBLSGZ-UHVQSNBXSA-N. The full InChI is InChI=1S/C25H38O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h6-7,14-20,22,26H,5,8-13H2,1-4H3,(H,28,29)/t14-,15-,16-,17+,18+,19-,20-,22-/m0/s1.
What are the key properties of (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid?
(2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid has a molecular weight of 450.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 67932228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).