(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol

C18H30O10S — CID 44592160

IUPAC(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CS[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H30O10S/c1-17(2)25-12-8(23-15-14(13(12)26-17)27-18(3,4)28-15)6-29-16-10(22)9(21)11(24-16)7(20)5-19/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9-,10-,11+,12+,13+,14-,15-,16+/m1/s1
InChIKeyPFBVZLMGPVDHNT-ZRCLPCBDSA-N
MW438.50 g/mol
LogP-1.08
Rot. Bonds5

About (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol

(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol (PubChem CID 44592160) has the molecular formula C18H30O10S and a molecular weight of 438.50 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol
PubChem CID44592160
Molecular FormulaC18H30O10S
Molecular Weight438.50 g/mol
Exact Mass438.16
IUPAC Name(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CS[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H30O10S/c1-17(2)25-12-8(23-15-14(13(12)26-17)27-18(3,4)28-15)6-29-16-10(22)9(21)11(24-16)7(20)5-19/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9-,10-,11+,12+,13+,14-,15-,16+/m1/s1
InChIKeyPFBVZLMGPVDHNT-ZRCLPCBDSA-N
XLogP-1.08
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol (CID 44592160) is (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CS[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol?
The InChIKey is PFBVZLMGPVDHNT-ZRCLPCBDSA-N. The full InChI is InChI=1S/C18H30O10S/c1-17(2)25-12-8(23-15-14(13(12)26-17)27-18(3,4)28-15)6-29-16-10(22)9(21)11(24-16)7(20)5-19/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9-,10-,11+,12+,13+,14-,15-,16+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol?
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol has a molecular weight of 438.50 g/mol, XLogP of -1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol is sourced from PubChem (CID 44592160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).