(2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

C29H40O7Si — CID 24755284

IUPAC(2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCOc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3C(=O)[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C29H40O7Si/c1-18(2)37(19(3)4,20(5)6)36-27-25(30)26-24(17-32-28(35-26)21-11-9-8-10-12-21)34-29(27)33-23-15-13-22(31-7)14-16-23/h8-16,18-20,24,26-29H,17H2,1-7H3/t24-,26+,27-,28+,29-/m1/s1
InChIKeyKWJFZJNHZVVFHS-YJWDFKAOSA-N
MW528.72 g/mol
LogP6.04
Rot. Bonds9

About (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

(2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (PubChem CID 24755284) has the molecular formula C29H40O7Si and a molecular weight of 528.72 g/mol. Its IUPAC name is (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
PubChem CID24755284
Molecular FormulaC29H40O7Si
Molecular Weight528.72 g/mol
Exact Mass528.25
IUPAC Name(2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCOc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3C(=O)[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C29H40O7Si/c1-18(2)37(19(3)4,20(5)6)36-27-25(30)26-24(17-32-28(35-26)21-11-9-8-10-12-21)34-29(27)33-23-15-13-22(31-7)14-16-23/h8-16,18-20,24,26-29H,17H2,1-7H3/t24-,26+,27-,28+,29-/m1/s1
InChIKeyKWJFZJNHZVVFHS-YJWDFKAOSA-N
XLogP6.04
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one with MolForge

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Related Compounds

(4aR,6S,7R,8R,8aS)-7-amino-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11992234
(2R,4aR,6S,7S,8aR)-6-methoxy-7-(2-methylpropylamino)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 10903789
N-[(2S,4aR,6S,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7263539
(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 45049154
(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101479255
(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 23254317
[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 11060134
(2R,4aR,6S,7R,8R,8aR)-8-methoxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101107751
6-(4-methoxyphenoxy)-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 75059408
(4aR,6S,7R,8R,8aS)-8-methoxy-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 10453780
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The IUPAC name of (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (CID 24755284) is (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.
What is the SMILES notation for (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The canonical SMILES for (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3C(=O)[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The InChIKey is KWJFZJNHZVVFHS-YJWDFKAOSA-N. The full InChI is InChI=1S/C29H40O7Si/c1-18(2)37(19(3)4,20(5)6)36-27-25(30)26-24(17-32-28(35-26)21-11-9-8-10-12-21)34-29(27)33-23-15-13-22(31-7)14-16-23/h8-16,18-20,24,26-29H,17H2,1-7H3/t24-,26+,27-,28+,29-/m1/s1.
What are the key properties of (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
(2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one has a molecular weight of 528.72 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is sourced from PubChem (CID 24755284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).