[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate

C13H20O6 — CID 11097675

IUPAC[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@@]2(O)C(=O)[C@H](O)O[C@@]2(C)C1
InChIInChI=1S/C13H20O6/c1-7(14)18-8-5-11(2,3)13(17)9(15)10(16)19-12(13,4)6-8/h8,10,16-17H,5-6H2,1-4H3/t8-,10+,12-,13-/m0/s1
InChIKeyUXCJSPHEVUMWLQ-JAAHAHCPSA-N
MW272.30 g/mol
LogP0.15
Rot. Bonds1

About [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate

[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate (PubChem CID 11097675) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate
PubChem CID11097675
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@@]2(O)C(=O)[C@H](O)O[C@@]2(C)C1
InChIInChI=1S/C13H20O6/c1-7(14)18-8-5-11(2,3)13(17)9(15)10(16)19-12(13,4)6-8/h8,10,16-17H,5-6H2,1-4H3/t8-,10+,12-,13-/m0/s1
InChIKeyUXCJSPHEVUMWLQ-JAAHAHCPSA-N
XLogP0.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate with MolForge

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Related Compounds

(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 10910889
(3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 11063789
(2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl) acetate
CID 73837163
1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-yl]-3-methylbutan-1-one
CID 146684382
(3aR,6R,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 162983041
[(1R,2R,3aS,3bS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
CID 139041725
(1R,3R,7R,9R)-7-(2-hydroxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10732978
(1S,4R,9S,10S,12R,16R)-9,10-dihydroxy-14,14-dimethyl-3,13,15-trioxatetracyclo[7.6.1.01,12.04,16]hexadecan-2-one
CID 168304918
(1R,2S,3S,6R,7S,9R,11R,14R,15S,16R,17R,18R)-3,9,16,18-tetrahydroxy-2,6,15,17-tetramethyl-10,13-dioxapentacyclo[12.3.1.02,7.09,17.011,16]octadecane-4,12-dione
CID 168306289
(3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one
CID 10955371
Minaxin C
CID 71514754
(3R,7R,9R)-7-(2-hydroxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067827

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate?
The IUPAC name of [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate (CID 11097675) is [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate.
What is the SMILES notation for [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate?
The canonical SMILES for [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate is CC(=O)O[C@H]1CC(C)(C)[C@@]2(O)C(=O)[C@H](O)O[C@@]2(C)C1.
What is the InChIKey of [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate?
The InChIKey is UXCJSPHEVUMWLQ-JAAHAHCPSA-N. The full InChI is InChI=1S/C13H20O6/c1-7(14)18-8-5-11(2,3)13(17)9(15)10(16)19-12(13,4)6-8/h8,10,16-17H,5-6H2,1-4H3/t8-,10+,12-,13-/m0/s1.
What are the key properties of [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate?
[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate is sourced from PubChem (CID 11097675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).