[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate

C27H44O14 — CID 85143062

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate
SMILESCC1CCC2C1C1C(CCC2(O)COC2OC(CO)C(O)C(O)C2O)C1(C)C(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H44O14/c1-10-3-4-11-15(10)16-12(26(16,2)25(36)41-24-22(35)20(33)18(31)14(8-29)40-24)5-6-27(11,37)9-38-23-21(34)19(32)17(30)13(7-28)39-23/h10-24,28-35,37H,3-9H2,1-2H3
InChIKeyLRLWNFCOLQJNHA-UHFFFAOYSA-N
MW592.64 g/mol
LogP-3.41
Rot. Bonds7

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate (PubChem CID 85143062) has the molecular formula C27H44O14 and a molecular weight of 592.64 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate
PubChem CID85143062
Molecular FormulaC27H44O14
Molecular Weight592.64 g/mol
Exact Mass592.27
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate
SMILESCC1CCC2C1C1C(CCC2(O)COC2OC(CO)C(O)C(O)C2O)C1(C)C(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H44O14/c1-10-3-4-11-15(10)16-12(26(16,2)25(36)41-24-22(35)20(33)18(31)14(8-29)40-24)5-6-27(11,37)9-38-23-21(34)19(32)17(30)13(7-28)39-23/h10-24,28-35,37H,3-9H2,1-2H3
InChIKeyLRLWNFCOLQJNHA-UHFFFAOYSA-N
XLogP-3.41
TPSA236.06 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 5-3.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[[1,2,4-trihydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-yl]methoxy]oxane-3,4,5-triol
CID 163078431
[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 122550465
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 51399570
(2R,3S,4S,5R)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 102214945
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4R,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11121133
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162871524
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102023187
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
CID 139583208
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
CID 24939522
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
CID 124905162

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate (CID 85143062) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate is CC1CCC2C1C1C(CCC2(O)COC2OC(CO)C(O)C(O)C2O)C1(C)C(=O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate?
The InChIKey is LRLWNFCOLQJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O14/c1-10-3-4-11-15(10)16-12(26(16,2)25(36)41-24-22(35)20(33)18(31)14(8-29)40-24)5-6-27(11,37)9-38-23-21(34)19(32)17(30)13(7-28)39-23/h10-24,28-35,37H,3-9H2,1-2H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate has a molecular weight of 592.64 g/mol, XLogP of -3.41, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate is sourced from PubChem (CID 85143062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).