1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one

C42H52O10S — CID 51349757

IUPAC1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1SC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C42H52O10S/c1-27(43)21-31-34(45-23-29-17-11-7-12-18-29)35(46-24-30-19-13-8-14-20-30)32(25-44-22-28-15-9-6-10-16-28)48-40(31)53-26-33-36-37(50-41(2,3)49-36)38-39(47-33)52-42(4,5)51-38/h6-20,31-40H,21-26H2,1-5H3/t31-,32-,33-,34-,35-,36+,37+,38-,39-,40+/m1/s1
InChIKeyBAGXDOPATAKGCJ-WMMFADAOSA-N
MW748.94 g/mol
LogP6.82
Rot. Bonds15

About 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one

1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one (PubChem CID 51349757) has the molecular formula C42H52O10S and a molecular weight of 748.94 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one
PubChem CID51349757
Molecular FormulaC42H52O10S
Molecular Weight748.94 g/mol
Exact Mass748.33
IUPAC Name1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1SC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C42H52O10S/c1-27(43)21-31-34(45-23-29-17-11-7-12-18-29)35(46-24-30-19-13-8-14-20-30)32(25-44-22-28-15-9-6-10-16-28)48-40(31)53-26-33-36-37(50-41(2,3)49-36)38-39(47-33)52-42(4,5)51-38/h6-20,31-40H,21-26H2,1-5H3/t31-,32-,33-,34-,35-,36+,37+,38-,39-,40+/m1/s1
InChIKeyBAGXDOPATAKGCJ-WMMFADAOSA-N
XLogP6.82
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one?
The IUPAC name of 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one (CID 51349757) is 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one?
The canonical SMILES for 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one is CC(=O)C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1SC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one?
The InChIKey is BAGXDOPATAKGCJ-WMMFADAOSA-N. The full InChI is InChI=1S/C42H52O10S/c1-27(43)21-31-34(45-23-29-17-11-7-12-18-29)35(46-24-30-19-13-8-14-20-30)32(25-44-22-28-15-9-6-10-16-28)48-40(31)53-26-33-36-37(50-41(2,3)49-36)38-39(47-33)52-42(4,5)51-38/h6-20,31-40H,21-26H2,1-5H3/t31-,32-,33-,34-,35-,36+,37+,38-,39-,40+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one?
1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one has a molecular weight of 748.94 g/mol, XLogP of 6.82, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(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]oxan-3-yl]propan-2-one is sourced from PubChem (CID 51349757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).