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

C29H43NO14 — CID 58153219

IUPACmethyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCC(O[C@]1(C(=O)OC)C[C@H]2OC(=O)C[C@H]2C([C@H](OC(C)=O)[C@H](C)CC)O1)[C@@H](O)C1O[C@](C)(C(=O)OC)C[C@H]2OC(=O)N[C@@H]12
InChIInChI=1S/C29H43NO14/c1-8-13(3)22(39-14(4)31)23-15-10-19(32)40-17(15)12-29(44-23,26(35)38-7)42-16(9-2)21(33)24-20-18(41-27(36)30-20)11-28(5,43-24)25(34)37-6/h13,15-18,20-24,33H,8-12H2,1-7H3,(H,30,36)/t13-,15-,16?,17-,18-,20-,21-,22-,23?,24?,28+,29-/m1/s1
InChIKeySXYUFSHBRQXUQI-RUZTZUMHSA-N
MW629.66 g/mol
LogP0.91
Rot. Bonds11

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

methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 58153219) has the molecular formula C29H43NO14 and a molecular weight of 629.66 g/mol. Its IUPAC name is methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID58153219
Molecular FormulaC29H43NO14
Molecular Weight629.66 g/mol
Exact Mass629.27
IUPAC Namemethyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCC(O[C@]1(C(=O)OC)C[C@H]2OC(=O)C[C@H]2C([C@H](OC(C)=O)[C@H](C)CC)O1)[C@@H](O)C1O[C@](C)(C(=O)OC)C[C@H]2OC(=O)N[C@@H]12
InChIInChI=1S/C29H43NO14/c1-8-13(3)22(39-14(4)31)23-15-10-19(32)40-17(15)12-29(44-23,26(35)38-7)42-16(9-2)21(33)24-20-18(41-27(36)30-20)11-28(5,43-24)25(34)37-6/h13,15-18,20-24,33H,8-12H2,1-7H3,(H,30,36)/t13-,15-,16?,17-,18-,20-,21-,22-,23?,24?,28+,29-/m1/s1
InChIKeySXYUFSHBRQXUQI-RUZTZUMHSA-N
XLogP0.91
TPSA191.45 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 58153219) is methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is CCC(O[C@]1(C(=O)OC)C[C@H]2OC(=O)C[C@H]2C([C@H](OC(C)=O)[C@H](C)CC)O1)[C@@H](O)C1O[C@](C)(C(=O)OC)C[C@H]2OC(=O)N[C@@H]12.
What is the InChIKey of methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is SXYUFSHBRQXUQI-RUZTZUMHSA-N. The full InChI is InChI=1S/C29H43NO14/c1-8-13(3)22(39-14(4)31)23-15-10-19(32)40-17(15)12-29(44-23,26(35)38-7)42-16(9-2)21(33)24-20-18(41-27(36)30-20)11-28(5,43-24)25(34)37-6/h13,15-18,20-24,33H,8-12H2,1-7H3,(H,30,36)/t13-,15-,16?,17-,18-,20-,21-,22-,23?,24?,28+,29-/m1/s1.
What are the key properties of methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 629.66 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 58153219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).