(2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one

C21H32O7 — CID 162849212

IUPAC(2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one
SMILESCC(C)=CC[C@@]1(C)C(O)=C(C(=O)C(C)C)C(=O)[C@@]2(O)C[C@@H](C(C)(C)O)O[C@@]12O
InChIInChI=1S/C21H32O7/c1-11(2)8-9-19(7)16(23)14(15(22)12(3)4)17(24)20(26)10-13(18(5,6)25)28-21(19,20)27/h8,12-13,23,25-27H,9-10H2,1-7H3/t13-,19-,20-,21-/m0/s1
InChIKeyMRMBKYJWDGDPQH-CUCDBKBVSA-N
MW396.48 g/mol
LogP1.95
Rot. Bonds5

About (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one

(2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one (PubChem CID 162849212) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one
PubChem CID162849212
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one
SMILESCC(C)=CC[C@@]1(C)C(O)=C(C(=O)C(C)C)C(=O)[C@@]2(O)C[C@@H](C(C)(C)O)O[C@@]12O
InChIInChI=1S/C21H32O7/c1-11(2)8-9-19(7)16(23)14(15(22)12(3)4)17(24)20(26)10-13(18(5,6)25)28-21(19,20)27/h8,12-13,23,25-27H,9-10H2,1-7H3/t13-,19-,20-,21-/m0/s1
InChIKeyMRMBKYJWDGDPQH-CUCDBKBVSA-N
XLogP1.95
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one?
The IUPAC name of (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one (CID 162849212) is (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one.
What is the SMILES notation for (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one?
The canonical SMILES for (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one is CC(C)=CC[C@@]1(C)C(O)=C(C(=O)C(C)C)C(=O)[C@@]2(O)C[C@@H](C(C)(C)O)O[C@@]12O.
What is the InChIKey of (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one?
The InChIKey is MRMBKYJWDGDPQH-CUCDBKBVSA-N. The full InChI is InChI=1S/C21H32O7/c1-11(2)8-9-19(7)16(23)14(15(22)12(3)4)17(24)20(26)10-13(18(5,6)25)28-21(19,20)27/h8,12-13,23,25-27H,9-10H2,1-7H3/t13-,19-,20-,21-/m0/s1.
What are the key properties of (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one?
(2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one has a molecular weight of 396.48 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 162849212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).