methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

C28H43NO12 — CID 58153191

IUPACmethyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)C1O[C@@](O[C@H](CC)[C@@H](O)C2OC(C)(C)C[C@H]3OC(=O)N[C@@H]23)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C28H43NO12/c1-8-13(3)22(36-14(4)30)23-15-10-19(31)37-17(15)12-28(41-23,25(33)35-7)39-16(9-2)21(32)24-20-18(38-26(34)29-20)11-27(5,6)40-24/h13,15-18,20-24,32H,8-12H2,1-7H3,(H,29,34)/t13-,15-,16-,17-,18-,20-,21-,22-,23?,24?,28-/m1/s1
InChIKeyDAKRJNHGGMTKIH-QNBDKHNVSA-N
MW585.65 g/mol
LogP1.75
Rot. Bonds10

About methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 58153191) has the molecular formula C28H43NO12 and a molecular weight of 585.65 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID58153191
Molecular FormulaC28H43NO12
Molecular Weight585.65 g/mol
Exact Mass585.28
IUPAC Namemethyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)C1O[C@@](O[C@H](CC)[C@@H](O)C2OC(C)(C)C[C@H]3OC(=O)N[C@@H]23)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C28H43NO12/c1-8-13(3)22(36-14(4)30)23-15-10-19(31)37-17(15)12-28(41-23,25(33)35-7)39-16(9-2)21(32)24-20-18(38-26(34)29-20)11-27(5,6)40-24/h13,15-18,20-24,32H,8-12H2,1-7H3,(H,29,34)/t13-,15-,16-,17-,18-,20-,21-,22-,23?,24?,28-/m1/s1
InChIKeyDAKRJNHGGMTKIH-QNBDKHNVSA-N
XLogP1.75
TPSA165.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 58153191) is methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is CC[C@@H](C)[C@@H](OC(C)=O)C1O[C@@](O[C@H](CC)[C@@H](O)C2OC(C)(C)C[C@H]3OC(=O)N[C@@H]23)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is DAKRJNHGGMTKIH-QNBDKHNVSA-N. The full InChI is InChI=1S/C28H43NO12/c1-8-13(3)22(36-14(4)30)23-15-10-19(31)37-17(15)12-28(41-23,25(33)35-7)39-16(9-2)21(32)24-20-18(38-26(34)29-20)11-27(5,6)40-24/h13,15-18,20-24,32H,8-12H2,1-7H3,(H,29,34)/t13-,15-,16-,17-,18-,20-,21-,22-,23?,24?,28-/m1/s1.
What are the key properties of methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 585.65 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 58153191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).