[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate

C39H56O19 — CID 16750891

IUPAC[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](C)O[C@@H](OCc1ccccc1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C39H56O19/c1-18-27(51-21(4)40)26(44)30(53-23(6)42)36(49-18)55-31-28(52-22(5)41)19(2)50-37(33(31)54-24(7)43)56-34-32-29(57-38(8,45-10)39(9,46-11)58-32)20(3)48-35(34)47-17-25-15-13-12-14-16-25/h12-16,18-20,26-37,44H,17H2,1-11H3/t18-,19-,20-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+/m0/s1
InChIKeyKGNPKAGYSBPDIZ-DPMIFQMRSA-N
MW828.86 g/mol
LogP1.80
Rot. Bonds13

About [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 16750891) has the molecular formula C39H56O19 and a molecular weight of 828.86 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID16750891
Molecular FormulaC39H56O19
Molecular Weight828.86 g/mol
Exact Mass828.34
IUPAC Name[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](C)O[C@@H](OCc1ccccc1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C39H56O19/c1-18-27(51-21(4)40)26(44)30(53-23(6)42)36(49-18)55-31-28(52-22(5)41)19(2)50-37(33(31)54-24(7)43)56-34-32-29(57-38(8,45-10)39(9,46-11)58-32)20(3)48-35(34)47-17-25-15-13-12-14-16-25/h12-16,18-20,26-37,44H,17H2,1-11H3/t18-,19-,20-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+/m0/s1
InChIKeyKGNPKAGYSBPDIZ-DPMIFQMRSA-N
XLogP1.80
TPSA217.73 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.86
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(2S,3R,4S,5R,6R)-2-[[(1S,2R,4R,5R,6S)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-5,6-dimethyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118517814
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 10101534
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
(3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid
CID 10819877
[2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 163123280
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate (CID 16750891) is [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate is CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](C)O[C@@H](OCc1ccccc1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is KGNPKAGYSBPDIZ-DPMIFQMRSA-N. The full InChI is InChI=1S/C39H56O19/c1-18-27(51-21(4)40)26(44)30(53-23(6)42)36(49-18)55-31-28(52-22(5)41)19(2)50-37(33(31)54-24(7)43)56-34-32-29(57-38(8,45-10)39(9,46-11)58-32)20(3)48-35(34)47-17-25-15-13-12-14-16-25/h12-16,18-20,26-37,44H,17H2,1-11H3/t18-,19-,20-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 828.86 g/mol, XLogP of 1.80, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 16750891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).