[(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

C19H26O6 — CID 23631790

IUPAC[(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
SMILESCc1coc2c1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)CC[C@@H](O)[C@@]1(O)C2=O
InChIInChI=1S/C19H26O6/c1-9(2)17(22)25-16-13-10(3)8-24-14(13)15(21)19(23)12(20)7-6-11(4)18(16,19)5/h8-9,11-12,16,20,23H,6-7H2,1-5H3/t11-,12+,16+,18-,19+/m0/s1
InChIKeyPEWPCEZVXROTHG-FBLTZUPUSA-N
MW350.41 g/mol
LogP2.55
Rot. Bonds2

About [(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

[(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 (PubChem CID 23631790) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23631790
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(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
SMILESCc1coc2c1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)CC[C@@H](O)[C@@]1(O)C2=O
InChIInChI=1S/C19H26O6/c1-9(2)17(22)25-16-13-10(3)8-24-14(13)15(21)19(23)12(20)7-6-11(4)18(16,19)5/h8-9,11-12,16,20,23H,6-7H2,1-5H3/t11-,12+,16+,18-,19+/m0/s1
InChIKeyPEWPCEZVXROTHG-FBLTZUPUSA-N
XLogP2.55
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1coc2c1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)CC[C@@H](O)[C@@]1(O)C2=O.
What is the InChIKey of [(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?
The InChIKey is PEWPCEZVXROTHG-FBLTZUPUSA-N. The full InChI is InChI=1S/C19H26O6/c1-9(2)17(22)25-16-13-10(3)8-24-14(13)15(21)19(23)12(20)7-6-11(4)18(16,19)5/h8-9,11-12,16,20,23H,6-7H2,1-5H3/t11-,12+,16+,18-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 350.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23631790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).