(8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate

C19H28O6 — CID 162843473

IUPAC(8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate
SMILESCC1=C2C(OC(=O)C(C)C)C3(C)C(C)CCCC3(O)CC2(O)OC1=O
InChIInChI=1S/C19H28O6/c1-10(2)15(20)24-14-13-12(4)16(21)25-19(13,23)9-18(22)8-6-7-11(3)17(14,18)5/h10-11,14,22-23H,6-9H2,1-5H3
InChIKeySWBUICHZUKBNOP-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.08
Rot. Bonds2

About (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate

(8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate (PubChem CID 162843473) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate
PubChem CID162843473
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate
SMILESCC1=C2C(OC(=O)C(C)C)C3(C)C(C)CCCC3(O)CC2(O)OC1=O
InChIInChI=1S/C19H28O6/c1-10(2)15(20)24-14-13-12(4)16(21)25-19(13,23)9-18(22)8-6-7-11(3)17(14,18)5/h10-11,14,22-23H,6-9H2,1-5H3
InChIKeySWBUICHZUKBNOP-UHFFFAOYSA-N
XLogP2.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate with MolForge

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Related Compounds

[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 101456858
[(4S,4aS,5S,8R,8aR)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 23631790
[(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 11727702
(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 11652946
(3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl) 2-methylprop-2-enoate
CID 162998475
[(1S,3S,8S,9S,10S,13R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate
CID 177440655
[(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 162956291
(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione
CID 162868425
(4S,4aR,5S,9aS)-4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102521129
[(4aS,8R,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 14258972
1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one
CID 91747866
(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol
CID 163004091

Frequently Asked Questions

What is the IUPAC name of (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate?
The IUPAC name of (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate (CID 162843473) is (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate.
What is the SMILES notation for (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate?
The canonical SMILES for (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate is CC1=C2C(OC(=O)C(C)C)C3(C)C(C)CCCC3(O)CC2(O)OC1=O.
What is the InChIKey of (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate?
The InChIKey is SWBUICHZUKBNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-10(2)15(20)24-14-13-12(4)16(21)25-19(13,23)9-18(22)8-6-7-11(3)17(14,18)5/h10-11,14,22-23H,6-9H2,1-5H3.
What are the key properties of (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate?
(8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate has a molecular weight of 352.43 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate is sourced from PubChem (CID 162843473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).