[(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate

C33H33NO9S — CID 132514296

IUPAC[(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
SMILESCOc1ccc(C2OC[C@H]3O[C@@H](Sc4nc5ccccc5o4)[C@H](OC(=O)CCC(C)=O)[C@@H](OCc4ccccc4)[C@@H]3O2)cc1
InChIInChI=1S/C33H33NO9S/c1-20(35)12-17-27(36)42-30-29(38-18-21-8-4-3-5-9-21)28-26(19-39-31(43-28)22-13-15-23(37-2)16-14-22)40-32(30)44-33-34-24-10-6-7-11-25(24)41-33/h3-11,13-16,26,28-32H,12,17-19H2,1-2H3/t26-,28-,29+,30-,31?,32+/m1/s1
InChIKeyDHJRNZMQUMKFRK-GQDFOWFFSA-N
MW619.69 g/mol
LogP5.63
Rot. Bonds11

About [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate

[(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (PubChem CID 132514296) has the molecular formula C33H33NO9S and a molecular weight of 619.69 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
PubChem CID132514296
Molecular FormulaC33H33NO9S
Molecular Weight619.69 g/mol
Exact Mass619.19
IUPAC Name[(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
SMILESCOc1ccc(C2OC[C@H]3O[C@@H](Sc4nc5ccccc5o4)[C@H](OC(=O)CCC(C)=O)[C@@H](OCc4ccccc4)[C@@H]3O2)cc1
InChIInChI=1S/C33H33NO9S/c1-20(35)12-17-27(36)42-30-29(38-18-21-8-4-3-5-9-21)28-26(19-39-31(43-28)22-13-15-23(37-2)16-14-22)40-32(30)44-33-34-24-10-6-7-11-25(24)41-33/h3-11,13-16,26,28-32H,12,17-19H2,1-2H3/t26-,28-,29+,30-,31?,32+/m1/s1
InChIKeyDHJRNZMQUMKFRK-GQDFOWFFSA-N
XLogP5.63
TPSA115.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
CID 101174022
[(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
CID 90111606
[(2S,4aR,6S,7R,8S,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 10984609
(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296
(2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10815834
(4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163285030
(2R,4aR,6R,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 124638624
(4aR,6R,7S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 90110876
(4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate
CID 102191031
(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67229561
[(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 15281742
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 164890481

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?
The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (CID 132514296) is [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.
What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?
The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is COc1ccc(C2OC[C@H]3O[C@@H](Sc4nc5ccccc5o4)[C@H](OC(=O)CCC(C)=O)[C@@H](OCc4ccccc4)[C@@H]3O2)cc1.
What is the InChIKey of [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?
The InChIKey is DHJRNZMQUMKFRK-GQDFOWFFSA-N. The full InChI is InChI=1S/C33H33NO9S/c1-20(35)12-17-27(36)42-30-29(38-18-21-8-4-3-5-9-21)28-26(19-39-31(43-28)22-13-15-23(37-2)16-14-22)40-32(30)44-33-34-24-10-6-7-11-25(24)41-33/h3-11,13-16,26,28-32H,12,17-19H2,1-2H3/t26-,28-,29+,30-,31?,32+/m1/s1.
What are the key properties of [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?
[(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate has a molecular weight of 619.69 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aR)-6-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methoxyphenyl)-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is sourced from PubChem (CID 132514296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).