[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate

C26H38O14S2 — CID 102046025

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SSC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O14S2/c1-11(27)31-9-15-17(32-12(2)28)19(33-13(3)29)22(34-14(4)30)24(36-15)42-41-10-16-18-20(38-25(5,6)37-18)21-23(35-16)40-26(7,8)39-21/h15-24H,9-10H2,1-8H3/t15-,16-,17+,18+,19+,20+,21-,22-,23-,24+/m1/s1
InChIKeyPLJBEPUWGMAIDC-FEXNERQYSA-N
MW638.71 g/mol
LogP1.85
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate (PubChem CID 102046025) has the molecular formula C26H38O14S2 and a molecular weight of 638.71 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate
PubChem CID102046025
Molecular FormulaC26H38O14S2
Molecular Weight638.71 g/mol
Exact Mass638.17
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SSC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O14S2/c1-11(27)31-9-15-17(32-12(2)28)19(33-13(3)29)22(34-14(4)30)24(36-15)42-41-10-16-18-20(38-25(5,6)37-18)21-23(35-16)40-26(7,8)39-21/h15-24H,9-10H2,1-8H3/t15-,16-,17+,18+,19+,20+,21-,22-,23-,24+/m1/s1
InChIKeyPLJBEPUWGMAIDC-FEXNERQYSA-N
XLogP1.85
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethylsulfanyl]oxan-2-yl]methyl acetate
CID 101476063
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]oxan-2-yl]methyl acetate
CID 23246868
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(3R,6R)-4,5-diacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134972278
[(3R,6S)-3,4,5-triacetyloxy-6-(ethyldisulfanyl)oxan-2-yl]methyl acetate
CID 134975100
[3,4-diacetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-2-yl]methyl acetate
CID 14332295
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate
CID 102046020
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 161274867
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 11103896
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R)-5-[(4S,5R)-2,2-dimethyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022340

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate (CID 102046025) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SSC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is PLJBEPUWGMAIDC-FEXNERQYSA-N. The full InChI is InChI=1S/C26H38O14S2/c1-11(27)31-9-15-17(32-12(2)28)19(33-13(3)29)22(34-14(4)30)24(36-15)42-41-10-16-18-20(38-25(5,6)37-18)21-23(35-16)40-26(7,8)39-21/h15-24H,9-10H2,1-8H3/t15-,16-,17+,18+,19+,20+,21-,22-,23-,24+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 638.71 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102046025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).