(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

C13H20O4 — CID 135045154

IUPAC(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1=C2C[C@@H](C(C)(C)C)C[C@H](O)[C@]2(O)OC1=O
InChIInChI=1S/C13H20O4/c1-7-9-5-8(12(2,3)4)6-10(14)13(9,16)17-11(7)15/h8,10,14,16H,5-6H2,1-4H3/t8-,10+,13-/m1/s1
InChIKeyPOSNWVJURVPUSW-DFAYQTQMSA-N
MW240.30 g/mol
LogP1.37
Rot. Bonds

About (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 135045154) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID135045154
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1=C2C[C@@H](C(C)(C)C)C[C@H](O)[C@]2(O)OC1=O
InChIInChI=1S/C13H20O4/c1-7-9-5-8(12(2,3)4)6-10(14)13(9,16)17-11(7)15/h8,10,14,16H,5-6H2,1-4H3/t8-,10+,13-/m1/s1
InChIKeyPOSNWVJURVPUSW-DFAYQTQMSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 38358020
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4-tert-butyl-6-methyloxan-2-one
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5-tert-butyl-3-ethylcyclohexane-1,2-dione
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CID 102190971
(4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one
CID 102251003
(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 102441212
8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
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Frequently Asked Questions

What is the IUPAC name of (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 135045154) is (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is CC1=C2C[C@@H](C(C)(C)C)C[C@H](O)[C@]2(O)OC1=O.
What is the InChIKey of (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is POSNWVJURVPUSW-DFAYQTQMSA-N. The full InChI is InChI=1S/C13H20O4/c1-7-9-5-8(12(2,3)4)6-10(14)13(9,16)17-11(7)15/h8,10,14,16H,5-6H2,1-4H3/t8-,10+,13-/m1/s1.
What are the key properties of (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 240.30 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 135045154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).