[6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C48H48N2O12 — CID 4979246

IUPAC[6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC1OC2COC(c3ccccc3)OC2C(OC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C1OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C48H48N2O12/c1-55-46-42(61-44(52)38(28-33-19-9-3-10-20-33)50-48(54)58-30-35-23-13-5-14-24-35)41(40-39(59-46)31-56-45(62-40)36-25-15-6-16-26-36)60-43(51)37(27-32-17-7-2-8-18-32)49-47(53)57-29-34-21-11-4-12-22-34/h2-26,37-42,45-46H,27-31H2,1H3,(H,49,53)(H,50,54)
InChIKeySJMVDKDXLWEBAX-UHFFFAOYSA-N
MW844.91 g/mol
LogP6.37
Rot. Bonds16

About [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 4979246) has the molecular formula C48H48N2O12 and a molecular weight of 844.91 g/mol. Its IUPAC name is [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID4979246
Molecular FormulaC48H48N2O12
Molecular Weight844.91 g/mol
Exact Mass844.32
IUPAC Name[6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC1OC2COC(c3ccccc3)OC2C(OC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C1OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C48H48N2O12/c1-55-46-42(61-44(52)38(28-33-19-9-3-10-20-33)50-48(54)58-30-35-23-13-5-14-24-35)41(40-39(59-46)31-56-45(62-40)36-25-15-6-16-26-36)60-43(51)37(27-32-17-7-2-8-18-32)49-47(53)57-29-34-21-11-4-12-22-34/h2-26,37-42,45-46H,27-31H2,1H3,(H,49,53)(H,50,54)
InChIKeySJMVDKDXLWEBAX-UHFFFAOYSA-N
XLogP6.37
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.91
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
CID 102239271
methyl (2S,3R)-3-[[(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]-2-(phenylmethoxycarbonylamino)butanoate
CID 10580555
[(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
(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
[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate
CID 102180517
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7S,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
CID 10604397
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11456129
[(2R,3R,4S,5S,6R)-6-[[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 50994797
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
2-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]acetaldehyde
CID 102212223

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 4979246) is [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COC1OC2COC(c3ccccc3)OC2C(OC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C1OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is SJMVDKDXLWEBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O12/c1-55-46-42(61-44(52)38(28-33-19-9-3-10-20-33)50-48(54)58-30-35-23-13-5-14-24-35)41(40-39(59-46)31-56-45(62-40)36-25-15-6-16-26-36)60-43(51)37(27-32-17-7-2-8-18-32)49-47(53)57-29-34-21-11-4-12-22-34/h2-26,37-42,45-46H,27-31H2,1H3,(H,49,53)(H,50,54).
What are the key properties of [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 844.91 g/mol, XLogP of 6.37, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 4979246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).