[(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C29H43NO15 — CID 164889194

IUPAC[(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](NC(=O)CC[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H43NO15/c1-13(31)36-11-18-21(38-14(2)32)24(39-15(3)33)26(40-16(4)34)27(42-18)30-20(35)10-9-17-23-25(45-29(7,8)44-23)22(41-17)19-12-37-28(5,6)43-19/h17-19,21-27H,9-12H2,1-8H3,(H,30,35)/t17-,18-,19-,21+,22-,23-,24?,25+,26?,27+/m1/s1
InChIKeyAEDCQMWOQHERKX-QOGKOBDZSA-N
MW645.65 g/mol
LogP0.40
Rot. Bonds10

About [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 164889194) has the molecular formula C29H43NO15 and a molecular weight of 645.65 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID164889194
Molecular FormulaC29H43NO15
Molecular Weight645.65 g/mol
Exact Mass645.26
IUPAC Name[(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](NC(=O)CC[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H43NO15/c1-13(31)36-11-18-21(38-14(2)32)24(39-15(3)33)26(40-16(4)34)27(42-18)30-20(35)10-9-17-23-25(45-29(7,8)44-23)22(41-17)19-12-37-28(5,6)43-19/h17-19,21-27H,9-12H2,1-8H3,(H,30,35)/t17-,18-,19-,21+,22-,23-,24?,25+,26?,27+/m1/s1
InChIKeyAEDCQMWOQHERKX-QOGKOBDZSA-N
XLogP0.40
TPSA189.68 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 164889194) is [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](NC(=O)CC[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is AEDCQMWOQHERKX-QOGKOBDZSA-N. The full InChI is InChI=1S/C29H43NO15/c1-13(31)36-11-18-21(38-14(2)32)24(39-15(3)33)26(40-16(4)34)27(42-18)30-20(35)10-9-17-23-25(45-29(7,8)44-23)22(41-17)19-12-37-28(5,6)43-19/h17-19,21-27H,9-12H2,1-8H3,(H,30,35)/t17-,18-,19-,21+,22-,23-,24?,25+,26?,27+/m1/s1.
What are the key properties of [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 645.65 g/mol, XLogP of 0.40, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 164889194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).