(3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

C21H34O11S — CID 91452864

IUPAC(3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)SC[C@@H](O)[C@H]1O[C@H](O)[C@H]3OC(C)(C)O[C@@H]13)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H34O11S/c1-19(2)28-11-12(29-19)15-18(32-21(5,6)31-15)26-14(11)17(24)33-7-8(22)9-10-13(16(23)25-9)30-20(3,4)27-10/h8-18,22-24H,7H2,1-6H3/t8-,9-,10+,11-,12+,13+,14+,15-,16+,17?,18-/m1/s1
InChIKeySUXUFNYUDNQWPH-UOISEHJESA-N
MW494.56 g/mol
LogP0.03
Rot. Bonds5

About (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

(3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (PubChem CID 91452864) has the molecular formula C21H34O11S and a molecular weight of 494.56 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
PubChem CID91452864
Molecular FormulaC21H34O11S
Molecular Weight494.56 g/mol
Exact Mass494.18
IUPAC Name(3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)SC[C@@H](O)[C@H]1O[C@H](O)[C@H]3OC(C)(C)O[C@@H]13)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H34O11S/c1-19(2)28-11-12(29-19)15-18(32-21(5,6)31-15)26-14(11)17(24)33-7-8(22)9-10-13(16(23)25-9)30-20(3,4)27-10/h8-18,22-24H,7H2,1-6H3/t8-,9-,10+,11-,12+,13+,14+,15-,16+,17?,18-/m1/s1
InChIKeySUXUFNYUDNQWPH-UOISEHJESA-N
XLogP0.03
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol with MolForge

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Related Compounds

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CID 44592160
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CID 91377899
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91406985
alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
CID 134160295
alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-(beta-D-Araf-(1->2)-alpha-D-Araf-(1->5))-alpha-D-Araf-(1->5)-D-Araf
CID 134160296
alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
CID 134160301
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(3R,6S)-2-(hydroxymethyl)-6-[[(6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol
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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (CID 91452864) is (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)SC[C@@H](O)[C@H]1O[C@H](O)[C@H]3OC(C)(C)O[C@@H]13)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The InChIKey is SUXUFNYUDNQWPH-UOISEHJESA-N. The full InChI is InChI=1S/C21H34O11S/c1-19(2)28-11-12(29-19)15-18(32-21(5,6)31-15)26-14(11)17(24)33-7-8(22)9-10-13(16(23)25-9)30-20(3,4)27-10/h8-18,22-24H,7H2,1-6H3/t8-,9-,10+,11-,12+,13+,14+,15-,16+,17?,18-/m1/s1.
What are the key properties of (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
(3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol has a molecular weight of 494.56 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 91452864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).