(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C40H50O10S — CID 134865335

IUPAC(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@H]1OC(CS[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H50O10S/c1-39(2)45-24-29(48-39)32-36(35-38(47-32)50-40(3,4)49-35)51-25-30-31(42-21-26-15-9-6-10-16-26)33(43-22-27-17-11-7-12-18-27)34(37(41-5)46-30)44-23-28-19-13-8-14-20-28/h6-20,29-38H,21-25H2,1-5H3/t29-,30?,31-,32-,33?,34?,35-,36+,37+,38-/m1/s1
InChIKeyWZUBXWGGBIASJM-QEMKKVJTSA-N
MW722.90 g/mol
LogP6.24
Rot. Bonds14

About (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 134865335) has the molecular formula C40H50O10S and a molecular weight of 722.90 g/mol. Its IUPAC name is (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID134865335
Molecular FormulaC40H50O10S
Molecular Weight722.90 g/mol
Exact Mass722.31
IUPAC Name(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@H]1OC(CS[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H50O10S/c1-39(2)45-24-29(48-39)32-36(35-38(47-32)50-40(3,4)49-35)51-25-30-31(42-21-26-15-9-6-10-16-26)33(43-22-27-17-11-7-12-18-27)34(37(41-5)46-30)44-23-28-19-13-8-14-20-28/h6-20,29-38H,21-25H2,1-5H3/t29-,30?,31-,32-,33?,34?,35-,36+,37+,38-/m1/s1
InChIKeyWZUBXWGGBIASJM-QEMKKVJTSA-N
XLogP6.24
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.90
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 134865335) is (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CO[C@H]1OC(CS[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is WZUBXWGGBIASJM-QEMKKVJTSA-N. The full InChI is InChI=1S/C40H50O10S/c1-39(2)45-24-29(48-39)32-36(35-38(47-32)50-40(3,4)49-35)51-25-30-31(42-21-26-15-9-6-10-16-26)33(43-22-27-17-11-7-12-18-27)34(37(41-5)46-30)44-23-28-19-13-8-14-20-28/h6-20,29-38H,21-25H2,1-5H3/t29-,30?,31-,32-,33?,34?,35-,36+,37+,38-/m1/s1.
What are the key properties of (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 722.90 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 134865335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).