[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate

C45H58O16 — CID 90441632

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate
SMILESCC[C@H]1O[C@H](Oc2ccc(C3CC3c3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]4(C)OC(C)=O)c(C)c3)cc2C)[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C45H58O16/c1-13-35-24(4)40(54-27(7)48)44(11,60-29(9)50)42(56-35)57-36-16-14-31(18-22(36)2)33-20-34(33)32-15-17-37(23(3)19-32)58-43-45(12,61-30(10)51)41(55-28(8)49)39(53-26(6)47)38(59-43)21-52-25(5)46/h14-19,24,33-35,38-43H,13,20-21H2,1-12H3/t24-,33?,34?,35-,38-,39-,40+,41+,42-,43+,44+,45+/m1/s1
InChIKeyXJMXQRQPGQYQSP-FMFRNEFOSA-N
MW854.94 g/mol
LogP5.83
Rot. Bonds14

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate (PubChem CID 90441632) has the molecular formula C45H58O16 and a molecular weight of 854.94 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate
PubChem CID90441632
Molecular FormulaC45H58O16
Molecular Weight854.94 g/mol
Exact Mass854.37
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate
SMILESCC[C@H]1O[C@H](Oc2ccc(C3CC3c3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]4(C)OC(C)=O)c(C)c3)cc2C)[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C45H58O16/c1-13-35-24(4)40(54-27(7)48)44(11,60-29(9)50)42(56-35)57-36-16-14-31(18-22(36)2)33-20-34(33)32-15-17-37(23(3)19-32)58-43-45(12,61-30(10)51)41(55-28(8)49)39(53-26(6)47)38(59-43)21-52-25(5)46/h14-19,24,33-35,38-43H,13,20-21H2,1-12H3/t24-,33?,34?,35-,38-,39-,40+,41+,42-,43+,44+,45+/m1/s1
InChIKeyXJMXQRQPGQYQSP-FMFRNEFOSA-N
XLogP5.83
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.94
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate
CID 154064855
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 90441624
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
CID 123724386
2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid
CID 78001871
acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury
CID 16683697
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90441555
[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate (CID 90441632) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate is CC[C@H]1O[C@H](Oc2ccc(C3CC3c3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]4(C)OC(C)=O)c(C)c3)cc2C)[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate?
The InChIKey is XJMXQRQPGQYQSP-FMFRNEFOSA-N. The full InChI is InChI=1S/C45H58O16/c1-13-35-24(4)40(54-27(7)48)44(11,60-29(9)50)42(56-35)57-36-16-14-31(18-22(36)2)33-20-34(33)32-15-17-37(23(3)19-32)58-43-45(12,61-30(10)51)41(55-28(8)49)39(53-26(6)47)38(59-43)21-52-25(5)46/h14-19,24,33-35,38-43H,13,20-21H2,1-12H3/t24-,33?,34?,35-,38-,39-,40+,41+,42-,43+,44+,45+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate has a molecular weight of 854.94 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 90441632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).