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

C26H31NO8 — CID 14153053

IUPACbenzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate
SMILESCOC1OC2COC(c3ccccc3)OC2C(OC(C)C(=O)OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C26H31NO8/c1-16(24(29)31-14-18-10-6-4-7-11-18)33-23-21(27-17(2)28)26(30-3)34-20-15-32-25(35-22(20)23)19-12-8-5-9-13-19/h4-13,16,20-23,25-26H,14-15H2,1-3H3,(H,27,28)
InChIKeyDNGSUWOUUKVFNR-UHFFFAOYSA-N
MW485.53 g/mol
LogP2.49
Rot. Bonds8

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

benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate (PubChem CID 14153053) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate
PubChem CID14153053
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Namebenzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate
SMILESCOC1OC2COC(c3ccccc3)OC2C(OC(C)C(=O)OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C26H31NO8/c1-16(24(29)31-14-18-10-6-4-7-11-18)33-23-21(27-17(2)28)26(30-3)34-20-15-32-25(35-22(20)23)19-12-8-5-9-13-19/h4-13,16,20-23,25-26H,14-15H2,1-3H3,(H,27,28)
InChIKeyDNGSUWOUUKVFNR-UHFFFAOYSA-N
XLogP2.49
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 2801971
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CID 5288344
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 168278550
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
Methyl-6-o-acetyl-3-o-phenylmethyl-2-[[(phenylmethoxy)carbonyl]amino]-2-deoxy-4-o-(2-o-acetyl-3-o-phenylmethyl-6-methyl-alpha-l-idop
CID 11828815
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
4,5-Bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-YL (2E)-3-phenylprop-2-enoate
CID 16271085
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CID 3115263

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate?
The IUPAC name of benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate (CID 14153053) is benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate.
What is the SMILES notation for benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate?
The canonical SMILES for benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate is COC1OC2COC(c3ccccc3)OC2C(OC(C)C(=O)OCc2ccccc2)C1NC(C)=O.
What is the InChIKey of benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate?
The InChIKey is DNGSUWOUUKVFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO8/c1-16(24(29)31-14-18-10-6-4-7-11-18)33-23-21(27-17(2)28)26(30-3)34-20-15-32-25(35-22(20)23)19-12-8-5-9-13-19/h4-13,16,20-23,25-26H,14-15H2,1-3H3,(H,27,28).
What are the key properties of benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate?
benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate has a molecular weight of 485.53 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate is sourced from PubChem (CID 14153053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).