1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one

C26H44O12 — CID 123184686

IUPAC1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one
SMILESCCC(=O)C1CCCOC2C(OC3CCCC(C)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C(O)C2O1
InChIInChI=1S/C26H44O12/c1-4-14(28)15-9-6-10-33-24-23(35-15)19(30)17(11-27)37-26(24)36-16-8-5-7-12(2)22(16)38-25-21(32)20(31)18(29)13(3)34-25/h12-13,15-27,29-32H,4-11H2,1-3H3
InChIKeySIKWMHCHQLZUHB-UHFFFAOYSA-N
MW548.63 g/mol
LogP-0.61
Rot. Bonds7

About 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one

1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one (PubChem CID 123184686) has the molecular formula C26H44O12 and a molecular weight of 548.63 g/mol. Its IUPAC name is 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one
PubChem CID123184686
Molecular FormulaC26H44O12
Molecular Weight548.63 g/mol
Exact Mass548.28
IUPAC Name1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one
SMILESCCC(=O)C1CCCOC2C(OC3CCCC(C)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C(O)C2O1
InChIInChI=1S/C26H44O12/c1-4-14(28)15-9-6-10-33-24-23(35-15)19(30)17(11-27)37-26(24)36-16-8-5-7-12(2)22(16)38-25-21(32)20(31)18(29)13(3)34-25/h12-13,15-27,29-32H,4-11H2,1-3H3
InChIKeySIKWMHCHQLZUHB-UHFFFAOYSA-N
XLogP-0.61
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R,8R,11S)-11-hydroxy-10-(hydroxymethyl)-8-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonin-2-yl]propan-1-one
CID 118247460
1-[(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]ethanone
CID 122697756
(2R,8R,11S)-11-hydroxy-10-(hydroxymethyl)-N,N-dimethyl-8-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxamide
CID 118247521
11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid
CID 123541559
(3R,7S,13R,16S)-16-hydroxy-15-(hydroxymethyl)-13-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-2,5,11,14-tetraoxatricyclo[10.4.0.03,7]hexadecan-4-one
CID 118247543
(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid
CID 118247507
(3R,11R,14S)-14-hydroxy-13-(hydroxymethyl)-11-[(1R,3R)-3-methyl-2-[(3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-2,9,12-trioxatricyclo[8.4.0.04,6]tetradecane-3-carboxylic acid
CID 118247510
(2S,3S,5S)-2-[(2R,6R)-2-[(8R,11S)-11-hydroxy-10-(hydroxymethyl)spiro[4,5,6,7a,8,10,11,11a-octahydro-3H-pyrano[3,4-b][1,4]dioxonine-2,3'-oxetane]-8-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol
CID 122695080
(2R,7R,10S)-7-[(1R,3R)-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-10-hydroxy-9-(hydroxymethyl)spiro[2,3,4,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-5,1'-cyclopropane]-2-carboxylic acid;(2R,8R,11S)-8-[(1R,3R)-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-11-hydroxy-10-(hydroxymethyl)spiro[3,4,6,7a,8,10,11,11a-octahydro-2H-pyrano[3,4-b][1,4]dioxonine-5,1'-cyclopropane]-2-carboxylic acid;(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,3,4,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-5,1'-cyclopropane]-2-carboxylic acid;(2R,8R,11S)-11-hydroxy-10-(hydroxymethyl)-8-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[3,4,6,7a,8,10,11,11a-octahydro-2H-pyrano[3,4-b][1,4]dioxonine-5,1'-cyclopropane]-2-carboxylic acid
CID 159553783
(2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol
CID 155005626
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
(3S,4S,5S,6R)-2-[(2R,3R,4S,5S)-3,5-dihydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 122421215

Frequently Asked Questions

What is the IUPAC name of 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one?
The IUPAC name of 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one (CID 123184686) is 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one.
What is the SMILES notation for 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one?
The canonical SMILES for 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one is CCC(=O)C1CCCOC2C(OC3CCCC(C)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C(O)C2O1.
What is the InChIKey of 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one?
The InChIKey is SIKWMHCHQLZUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O12/c1-4-14(28)15-9-6-10-33-24-23(35-15)19(30)17(11-27)37-26(24)36-16-8-5-7-12(2)22(16)38-25-21(32)20(31)18(29)13(3)34-25/h12-13,15-27,29-32H,4-11H2,1-3H3.
What are the key properties of 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one?
1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one has a molecular weight of 548.63 g/mol, XLogP of -0.61, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one is sourced from PubChem (CID 123184686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).