(2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

C25H38O8 — CID 67932224

IUPAC(2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)C(=O)C(=O)O3)[C@H]21
InChIInChI=1S/C25H38O8/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/h13-20,26H,5-12H2,1-4H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19-,20-/m0/s1
InChIKeyRQRHTYPWBDORJU-NVDHCXGJSA-N
MW466.57 g/mol
LogP3.13
Rot. Bonds7

About (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

(2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (PubChem CID 67932224) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
PubChem CID67932224
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name(2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)C(=O)C(=O)O3)[C@H]21
InChIInChI=1S/C25H38O8/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/h13-20,26H,5-12H2,1-4H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19-,20-/m0/s1
InChIKeyRQRHTYPWBDORJU-NVDHCXGJSA-N
XLogP3.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

(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
[(1S,3R,4aS,7S,8S,8aS)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18631862
[(1S,3R,4aR,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 67783767
ethyl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 15057968
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 67741599
[(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 11038846
[(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 22844941
[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[methoxy(phenylmethoxy)methyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18640175
[(1S,3R,4R,4aR,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-(2-phenylethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718429
[(1S,3S,4aS,7S,8S,8aS)-3-[[2-[2-acetyloxyethyl(2-hydroxyethyl)amino]acetyl]amino]-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 57033363
(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 67932230
(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 18639144

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The IUPAC name of (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (CID 67932224) is (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)C[C@@H]2CC[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,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The InChIKey is RQRHTYPWBDORJU-NVDHCXGJSA-N. The full InChI is InChI=1S/C25H38O8/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/h13-20,26H,5-12H2,1-4H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19-,20-/m0/s1.
What are the key properties of (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
(2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid has a molecular weight of 466.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aS,5S,6S,8aS)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 67932224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).