[(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C33H32O7 — CID 142600842

IUPAC[(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCCO[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccc3ccccc3c2)C1OC(=O)c1ccccc1
InChIInChI=1S/C33H32O7/c1-2-35-33-30(39-31(34)24-12-5-3-6-13-24)29(36-20-22-17-18-23-11-9-10-16-26(23)19-22)28-27(38-33)21-37-32(40-28)25-14-7-4-8-15-25/h3-19,27-30,32-33H,2,20-21H2,1H3/t27?,28-,29?,30?,32?,33+/m0/s1
InChIKeyZJRZIHFWIUAXAG-RSZNBLEVSA-N
MW540.61 g/mol
LogP5.83
Rot. Bonds8

About [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 142600842) has the molecular formula C33H32O7 and a molecular weight of 540.61 g/mol. Its IUPAC name is [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID142600842
Molecular FormulaC33H32O7
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name[(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCCO[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccc3ccccc3c2)C1OC(=O)c1ccccc1
InChIInChI=1S/C33H32O7/c1-2-35-33-30(39-31(34)24-12-5-3-6-13-24)29(36-20-22-17-18-23-11-9-10-16-26(23)19-22)28-27(38-33)21-37-32(40-28)25-14-7-4-8-15-25/h3-19,27-30,32-33H,2,20-21H2,1H3/t27?,28-,29?,30?,32?,33+/m0/s1
InChIKeyZJRZIHFWIUAXAG-RSZNBLEVSA-N
XLogP5.83
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate with MolForge

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Related Compounds

[(2R,4aR,6R,7R,8S,8aR)-2-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methoxy]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 42611704
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10623920
[(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene
CID 91135296
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 121396127
[(4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 14630272
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
[(6S,8S,8aR)-6-[[(6R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 70822982
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 39355168

Frequently Asked Questions

What is the IUPAC name of [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 142600842) is [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CCO[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccc3ccccc3c2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is ZJRZIHFWIUAXAG-RSZNBLEVSA-N. The full InChI is InChI=1S/C33H32O7/c1-2-35-33-30(39-31(34)24-12-5-3-6-13-24)29(36-20-22-17-18-23-11-9-10-16-26(23)19-22)28-27(38-33)21-37-32(40-28)25-14-7-4-8-15-25/h3-19,27-30,32-33H,2,20-21H2,1H3/t27?,28-,29?,30?,32?,33+/m0/s1.
What are the key properties of [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 540.61 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aS)-6-ethoxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 142600842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).