[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

C25H38O9 — CID 102097689

IUPAC[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3C2)O[C@H]1CO
InChIInChI=1S/C25H38O9/c1-13-17-11-16(7-9-25(17,6)10-8-18(13)29)24(4,5)34-23-22(32-15(3)28)20(30)21(31-14(2)27)19(12-26)33-23/h8,10,13,16-17,19-23,26,30H,7,9,11-12H2,1-6H3/t13-,16+,17-,19-,20+,21-,22+,23-,25-/m0/s1
InChIKeyXHPQHZNLNBROFI-REIUZABLSA-N
MW482.57 g/mol
LogP1.92
Rot. Bonds6

About [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 102097689) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID102097689
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3C2)O[C@H]1CO
InChIInChI=1S/C25H38O9/c1-13-17-11-16(7-9-25(17,6)10-8-18(13)29)24(4,5)34-23-22(32-15(3)28)20(30)21(31-14(2)27)19(12-26)33-23/h8,10,13,16-17,19-23,26,30H,7,9,11-12H2,1-6H3/t13-,16+,17-,19-,20+,21-,22+,23-,25-/m0/s1
InChIKeyXHPQHZNLNBROFI-REIUZABLSA-N
XLogP1.92
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

(3S,3aS,5R,8R,8aR)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
CID 95790052
(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one
CID 11812348
(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 95566365
10-hydroxy-7-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one
CID 72802964
[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
CID 132552259
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate
CID 10603010
[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 66723715
2-(hydroxymethyl)-6-[2-(10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl)propan-2-yloxy]oxane-3,4,5-triol
CID 72821527
[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate
CID 14313737
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91855926
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886405
2-[2-(6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14507481

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 102097689) is [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3C2)O[C@H]1CO.
What is the InChIKey of [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is XHPQHZNLNBROFI-REIUZABLSA-N. The full InChI is InChI=1S/C25H38O9/c1-13-17-11-16(7-9-25(17,6)10-8-18(13)29)24(4,5)34-23-22(32-15(3)28)20(30)21(31-14(2)27)19(12-26)33-23/h8,10,13,16-17,19-23,26,30H,7,9,11-12H2,1-6H3/t13-,16+,17-,19-,20+,21-,22+,23-,25-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 482.57 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 102097689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).