[(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate

C20H32O8 — CID 78210162

IUPAC[(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@]1(C)[C@@]2(O)CC[C@@H](C)[C@]23C[C@H](OC(=O)[C@H]3O)[C@@]1(O)COC
InChIInChI=1S/C20H32O8/c1-5-6-14(21)27-10-17(3)19(24,11-26-4)13-9-18(15(22)16(23)28-13)12(2)7-8-20(17,18)25/h12-13,15,22,24-25H,5-11H2,1-4H3/t12-,13+,15-,17-,18+,19+,20+/m1/s1
InChIKeyKSDVZOGEAKMTIG-LVSCKUMJSA-N
MW400.47 g/mol
LogP0.55
Rot. Bonds6

About [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate

[(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate (PubChem CID 78210162) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate.

Molecular Properties

Compound Name[(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate
PubChem CID78210162
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name[(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@]1(C)[C@@]2(O)CC[C@@H](C)[C@]23C[C@H](OC(=O)[C@H]3O)[C@@]1(O)COC
InChIInChI=1S/C20H32O8/c1-5-6-14(21)27-10-17(3)19(24,11-26-4)13-9-18(15(22)16(23)28-13)12(2)7-8-20(17,18)25/h12-13,15,22,24-25H,5-11H2,1-4H3/t12-,13+,15-,17-,18+,19+,20+/m1/s1
InChIKeyKSDVZOGEAKMTIG-LVSCKUMJSA-N
XLogP0.55
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate with MolForge

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Related Compounds

[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 10716199
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
(1-butanoyloxy-3-methoxycyclohexyl) butanoate
CID 159466894
1-[1-(methoxymethyl)-2,5-dimethylcyclopentyl]butan-1-one
CID 66919644
[2-(iodooxymethyl)-5-oxooxolan-2-yl]methyl butanoate
CID 155395409
bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 54210343
[(2R)-4-oxooxetan-2-yl]methyl butanoate
CID 131862213
(1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid
CID 100918150
2-(methoxymethyl)oxane-2,4-diol
CID 176878463
2-(3-propyloxiran-2-yl)ethyl butanoate
CID 87085524
methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate
CID 132535726
11-(2-oxooxolan-3-yl)undecyl butanoate
CID 70573527

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate?
The IUPAC name of [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate (CID 78210162) is [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate.
What is the SMILES notation for [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate?
The canonical SMILES for [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate is CCCC(=O)OC[C@@]1(C)[C@@]2(O)CC[C@@H](C)[C@]23C[C@H](OC(=O)[C@H]3O)[C@@]1(O)COC.
What is the InChIKey of [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate?
The InChIKey is KSDVZOGEAKMTIG-LVSCKUMJSA-N. The full InChI is InChI=1S/C20H32O8/c1-5-6-14(21)27-10-17(3)19(24,11-26-4)13-9-18(15(22)16(23)28-13)12(2)7-8-20(17,18)25/h12-13,15,22,24-25H,5-11H2,1-4H3/t12-,13+,15-,17-,18+,19+,20+/m1/s1.
What are the key properties of [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate?
[(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate has a molecular weight of 400.47 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate is sourced from PubChem (CID 78210162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).