[(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate

C21H32O9 — CID 57340452

IUPAC[(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CC[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]12
InChIInChI=1S/C21H32O9/c1-10(2)6-16(24)28-9-11-7-13(23)12-4-3-5-14(17(11)12)29-21-20(27)19(26)18(25)15(8-22)30-21/h3-4,7,10,12-15,17-23,25-27H,5-6,8-9H2,1-2H3/t12-,13+,14-,15?,17+,18?,19?,20?,21?/m0/s1
InChIKeyBOQHTPKASCLYLL-KALJSCEQSA-N
MW428.48 g/mol
LogP-0.75
Rot. Bonds7

About [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate

[(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate (PubChem CID 57340452) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate
PubChem CID57340452
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name[(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CC[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]12
InChIInChI=1S/C21H32O9/c1-10(2)6-16(24)28-9-11-7-13(23)12-4-3-5-14(17(11)12)29-21-20(27)19(26)18(25)15(8-22)30-21/h3-4,7,10,12-15,17-23,25-27H,5-6,8-9H2,1-2H3/t12-,13+,14-,15?,17+,18?,19?,20?,21?/m0/s1
InChIKeyBOQHTPKASCLYLL-KALJSCEQSA-N
XLogP-0.75
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate?
The IUPAC name of [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate (CID 57340452) is [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CC[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]12.
What is the InChIKey of [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate?
The InChIKey is BOQHTPKASCLYLL-KALJSCEQSA-N. The full InChI is InChI=1S/C21H32O9/c1-10(2)6-16(24)28-9-11-7-13(23)12-4-3-5-14(17(11)12)29-21-20(27)19(26)18(25)15(8-22)30-21/h3-4,7,10,12-15,17-23,25-27H,5-6,8-9H2,1-2H3/t12-,13+,14-,15?,17+,18?,19?,20?,21?/m0/s1.
What are the key properties of [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate?
[(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate has a molecular weight of 428.48 g/mol, XLogP of -0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7S,7aS)-3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-inden-1-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 57340452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).