4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

C16H26O4 — CID 123761722

IUPAC4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)CCCC2(C)C1C(O)C(O)C1(C)OC(=O)CC21
InChIInChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)9-8-10(17)20-16(9,4)13(19)11(18)12(14)15/h9,11-13,18-19H,5-8H2,1-4H3
InChIKeySRKDUNRNENAEJS-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.88
Rot. Bonds

About 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (PubChem CID 123761722) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
PubChem CID123761722
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)CCCC2(C)C1C(O)C(O)C1(C)OC(=O)CC21
InChIInChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)9-8-10(17)20-16(9,4)13(19)11(18)12(14)15/h9,11-13,18-19H,5-8H2,1-4H3
InChIKeySRKDUNRNENAEJS-UHFFFAOYSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-Decahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one
CID 15540432
Oleanderolide
CID 11113483
Arabsin
CID 131751919
Nitrosine
CID 628032
13-epicyllenin A
CID 44254085
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-3-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164609570
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-3,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164612305
[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164617243
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,7-tetraacetyloxy-12-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164619545
4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
CID 46883326
13,15-diepicyllenin A
CID 46883140
11alpha, 12alpha-Epoxyoleanolic lactone
CID 177092

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (CID 123761722) is 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is CC1(C)CCCC2(C)C1C(O)C(O)C1(C)OC(=O)CC21.
What is the InChIKey of 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is SRKDUNRNENAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)9-8-10(17)20-16(9,4)13(19)11(18)12(14)15/h9,11-13,18-19H,5-8H2,1-4H3.
What are the key properties of 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 282.38 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 123761722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).