[(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate

C30H46O16S — CID 10699853

IUPAC[(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate
SMILESCCS[C@@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C30H46O16S/c1-11-47-28(37-13-20-22-24(44-29(7,8)43-22)25-27(42-20)46-30(9,10)45-25)26(41-18(6)35)23(40-17(5)34)21(39-16(4)33)19(38-15(3)32)12-36-14(2)31/h19-28H,11-13H2,1-10H3/t19-,20-,21-,22+,23+,24+,25-,26+,27-,28-/m1/s1
InChIKeyJCOCZSCQHMGFHM-BIKGHBLMSA-N
MW694.75 g/mol
LogP1.77
Rot. Bonds15

About [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate

[(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate (PubChem CID 10699853) has the molecular formula C30H46O16S and a molecular weight of 694.75 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate
PubChem CID10699853
Molecular FormulaC30H46O16S
Molecular Weight694.75 g/mol
Exact Mass694.25
IUPAC Name[(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate
SMILESCCS[C@@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C30H46O16S/c1-11-47-28(37-13-20-22-24(44-29(7,8)43-22)25-27(42-20)46-30(9,10)45-25)26(41-18(6)35)23(40-17(5)34)21(39-16(4)33)19(38-15(3)32)12-36-14(2)31/h19-28H,11-13H2,1-10H3/t19-,20-,21-,22+,23+,24+,25-,26+,27-,28-/m1/s1
InChIKeyJCOCZSCQHMGFHM-BIKGHBLMSA-N
XLogP1.77
TPSA186.88 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate (CID 10699853) is [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate is CCS[C@@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate?
The InChIKey is JCOCZSCQHMGFHM-BIKGHBLMSA-N. The full InChI is InChI=1S/C30H46O16S/c1-11-47-28(37-13-20-22-24(44-29(7,8)43-22)25-27(42-20)46-30(9,10)45-25)26(41-18(6)35)23(40-17(5)34)21(39-16(4)33)19(38-15(3)32)12-36-14(2)31/h19-28H,11-13H2,1-10H3/t19-,20-,21-,22+,23+,24+,25-,26+,27-,28-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate?
[(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate has a molecular weight of 694.75 g/mol, XLogP of 1.77, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate is sourced from PubChem (CID 10699853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).