methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

C26H42O6 — CID 11048644

IUPACmethyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@H]21
InChIInChI=1S/C26H42O6/c1-7-26(4,5)25(30)32-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-19(27)14-20(28)15-23(29)31-6/h8-9,12,16-17,19-22,24,27-28H,7,10-11,13-15H2,1-6H3/t16-,17-,19+,20+,21-,22-,24-/m0/s1
InChIKeyANVXHKJGHXLLPK-RVTXAWHXSA-N
MW450.62 g/mol
LogP4.19
Rot. Bonds10

About methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 11048644) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namemethyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID11048644
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Namemethyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@H]21
InChIInChI=1S/C26H42O6/c1-7-26(4,5)25(30)32-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-19(27)14-20(28)15-23(29)31-6/h8-9,12,16-17,19-22,24,27-28H,7,10-11,13-15H2,1-6H3/t16-,17-,19+,20+,21-,22-,24-/m0/s1
InChIKeyANVXHKJGHXLLPK-RVTXAWHXSA-N
XLogP4.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Related Compounds

[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(dimethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59069766
(2S,3S,4S,5R,6S)-6-[(3S,5S)-7-[(1R,2R,6S,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025227
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58942061
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 90696992
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 19365364
[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 123945925
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10164831
(6R,8R)-10-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2-[3-(diaminomethylideneamino)propyl]-6,8-dihydroxy-4-oxodecanoic acid
CID 58329094
[8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10304268
[(3R,7S,8S)-8-[(3S,5R)-3,5-dihydroxy-7-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethylamino]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118233157
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;methane
CID 160824247

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 11048644) is methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@H]21.
What is the InChIKey of methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is ANVXHKJGHXLLPK-RVTXAWHXSA-N. The full InChI is InChI=1S/C26H42O6/c1-7-26(4,5)25(30)32-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-19(27)14-20(28)15-23(29)31-6/h8-9,12,16-17,19-22,24,27-28H,7,10-11,13-15H2,1-6H3/t16-,17-,19+,20+,21-,22-,24-/m0/s1.
What are the key properties of methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 450.62 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 11048644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).