methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

C25H40O10 — CID 58153199

IUPACmethyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-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@@](OCC2O[C@@H](C)C(C)C(C)[C@H]2O)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C25H40O10/c1-8-12(2)22(33-16(6)26)23-17-9-20(27)34-18(17)10-25(35-23,24(29)30-7)31-11-19-21(28)14(4)13(3)15(5)32-19/h12-15,17-19,21-23,28H,8-11H2,1-7H3/t12-,13?,14?,15+,17-,18-,19?,21-,22-,23?,25-/m1/s1
InChIKeyRVBVRMYYMNGPSU-ZZHCNKOLSA-N
MW500.59 g/mol
LogP1.99
Rot. Bonds8

About methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 58153199) has the molecular formula C25H40O10 and a molecular weight of 500.59 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID58153199
Molecular FormulaC25H40O10
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Namemethyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-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@@](OCC2O[C@@H](C)C(C)C(C)[C@H]2O)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C25H40O10/c1-8-12(2)22(33-16(6)26)23-17-9-20(27)34-18(17)10-25(35-23,24(29)30-7)31-11-19-21(28)14(4)13(3)15(5)32-19/h12-15,17-19,21-23,28H,8-11H2,1-7H3/t12-,13?,14?,15+,17-,18-,19?,21-,22-,23?,25-/m1/s1
InChIKeyRVBVRMYYMNGPSU-ZZHCNKOLSA-N
XLogP1.99
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-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)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 58153199) is methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-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)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-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@@](OCC2O[C@@H](C)C(C)C(C)[C@H]2O)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is RVBVRMYYMNGPSU-ZZHCNKOLSA-N. The full InChI is InChI=1S/C25H40O10/c1-8-12(2)22(33-16(6)26)23-17-9-20(27)34-18(17)10-25(35-23,24(29)30-7)31-11-19-21(28)14(4)13(3)15(5)32-19/h12-15,17-19,21-23,28H,8-11H2,1-7H3/t12-,13?,14?,15+,17-,18-,19?,21-,22-,23?,25-/m1/s1.
What are the key properties of methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 500.59 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 58153199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).