[(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

C25H38O7 — CID 25221210

IUPAC[(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@](C)(O)C=C2C(O)=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C25H38O7/c1-6-24(3,4)23(29)32-20-13-25(5,30)12-18-19(27)9-14(2)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h9,12,14-17,20,22,26-27,30H,6-8,10-11,13H2,1-5H3/t14-,15+,16+,17-,20-,22+,25+/m0/s1
InChIKeyZZCUBOXDFLJJJL-XEIZPWBFSA-N
MW450.57 g/mol
LogP3.59
Rot. Bonds6

About [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 25221210) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID25221210
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@](C)(O)C=C2C(O)=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C25H38O7/c1-6-24(3,4)23(29)32-20-13-25(5,30)12-18-19(27)9-14(2)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h9,12,14-17,20,22,26-27,30H,6-8,10-11,13H2,1-5H3/t14-,15+,16+,17-,20-,22+,25+/m0/s1
InChIKeyZZCUBOXDFLJJJL-XEIZPWBFSA-N
XLogP3.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(1R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 56845727
[3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 91988522
[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67356438
4-(2,2-dimethylbutanoyloxy)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
CID 14373155
[(1S,7S,8S,8aR)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 163516921
[(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
[(1R,2S,3S,7S,8S)-2-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718597
[(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 15057959
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;piperazine
CID 67145060
[(1R,3S,7S,8S,8aS)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 51351910
(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid
CID 58821111
[(1S,3S,4aR,7S,8S,8aS)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67932222

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 25221210) is [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@](C)(O)C=C2C(O)=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is ZZCUBOXDFLJJJL-XEIZPWBFSA-N. The full InChI is InChI=1S/C25H38O7/c1-6-24(3,4)23(29)32-20-13-25(5,30)12-18-19(27)9-14(2)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h9,12,14-17,20,22,26-27,30H,6-8,10-11,13H2,1-5H3/t14-,15+,16+,17-,20-,22+,25+/m0/s1.
What are the key properties of [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 450.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8S,8aR)-3,5-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 25221210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).