[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate

C31H35NO10 — CID 90298193

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCCc1ccc(C(O)c2cn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C31H35NO10/c1-6-21-11-13-22(14-12-21)27(37)24-15-32(25-10-8-7-9-23(24)25)31-30(41-20(5)36)29(40-19(4)35)28(39-18(3)34)26(42-31)16-38-17(2)33/h7-15,26-31,37H,6,16H2,1-5H3/t26-,27?,28-,29+,30-,31-/m1/s1
InChIKeyBNVPTWODRMSWBN-QLPAAPMSSA-N
MW581.62 g/mol
LogP3.54
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 90298193) has the molecular formula C31H35NO10 and a molecular weight of 581.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate
PubChem CID90298193
Molecular FormulaC31H35NO10
Molecular Weight581.62 g/mol
Exact Mass581.23
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCCc1ccc(C(O)c2cn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C31H35NO10/c1-6-21-11-13-22(14-12-21)27(37)24-15-32(25-10-8-7-9-23(24)25)31-30(41-20(5)36)29(40-19(4)35)28(39-18(3)34)26(42-31)16-38-17(2)33/h7-15,26-31,37H,6,16H2,1-5H3/t26-,27?,28-,29+,30-,31-/m1/s1
InChIKeyBNVPTWODRMSWBN-QLPAAPMSSA-N
XLogP3.54
TPSA139.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
CID 71086492
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 46930491
[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate
CID 123306702
[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-4-fluoroindol-1-yl]oxan-2-yl]methyl 2-deuterioacetate
CID 141233909
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233930
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 67199097
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 69259937
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130
[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147468

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate (CID 90298193) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate is CCc1ccc(C(O)c2cn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc23)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is BNVPTWODRMSWBN-QLPAAPMSSA-N. The full InChI is InChI=1S/C31H35NO10/c1-6-21-11-13-22(14-12-21)27(37)24-15-32(25-10-8-7-9-23(24)25)31-30(41-20(5)36)29(40-19(4)35)28(39-18(3)34)26(42-31)16-38-17(2)33/h7-15,26-31,37H,6,16H2,1-5H3/t26-,27?,28-,29+,30-,31-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 581.62 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90298193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).