[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate

C32H36O10S — CID 58843443

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H36O10S/c1-17(2)38-26-12-11-22(13-24-15-23-9-7-8-10-28(23)43-24)14-25(26)29-31(40-20(5)35)32(41-21(6)36)30(39-19(4)34)27(42-29)16-37-18(3)33/h7-12,14-15,17,27,29-32H,13,16H2,1-6H3/t27-,29+,30-,31+,32+/m1/s1
InChIKeyUGGDOBVATBOKGT-IFUGWHCZSA-N
MW612.70 g/mol
LogP5.08
Rot. Bonds10

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate (PubChem CID 58843443) has the molecular formula C32H36O10S and a molecular weight of 612.70 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate
PubChem CID58843443
Molecular FormulaC32H36O10S
Molecular Weight612.70 g/mol
Exact Mass612.20
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H36O10S/c1-17(2)38-26-12-11-22(13-24-15-23-9-7-8-10-28(23)43-24)14-25(26)29-31(40-20(5)35)32(41-21(6)36)30(39-19(4)34)27(42-29)16-37-18(3)33/h7-12,14-15,17,27,29-32H,13,16H2,1-6H3/t27-,29+,30-,31+,32+/m1/s1
InChIKeyUGGDOBVATBOKGT-IFUGWHCZSA-N
XLogP5.08
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 71057680
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 155176645
2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
CID 71199724
methyl 2-[[4-methoxy-3-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylate
CID 58786103
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019994
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
CID 139796412
[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate
CID 123713381
[(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,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate (CID 58843443) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate?
The InChIKey is UGGDOBVATBOKGT-IFUGWHCZSA-N. The full InChI is InChI=1S/C32H36O10S/c1-17(2)38-26-12-11-22(13-24-15-23-9-7-8-10-28(23)43-24)14-25(26)29-31(40-20(5)35)32(41-21(6)36)30(39-19(4)34)27(42-29)16-37-18(3)33/h7-12,14-15,17,27,29-32H,13,16H2,1-6H3/t27-,29+,30-,31+,32+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate has a molecular weight of 612.70 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-propan-2-yloxyphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 58843443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).