methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate

C21H30O6 — CID 11660862

IUPACmethyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate
SMILESCOC(=O)CC(CO)CC[C@@]1(C)[C@H](C)C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]31
InChIInChI=1S/C21H30O6/c1-13-16(23)10-21-12-27-19(25)15(21)5-4-6-17(21)20(13,2)8-7-14(11-22)9-18(24)26-3/h5,13-14,17,22H,4,6-12H2,1-3H3/t13-,14?,17-,20+,21-/m1/s1
InChIKeyLOJULOSPWTXYPL-ZOXDONLSSA-N
MW378.47 g/mol
LogP2.43
Rot. Bonds6

About methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate

methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate (PubChem CID 11660862) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate
PubChem CID11660862
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate
SMILESCOC(=O)CC(CO)CC[C@@]1(C)[C@H](C)C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]31
InChIInChI=1S/C21H30O6/c1-13-16(23)10-21-12-27-19(25)15(21)5-4-6-17(21)20(13,2)8-7-14(11-22)9-18(24)26-3/h5,13-14,17,22H,4,6-12H2,1-3H3/t13-,14?,17-,20+,21-/m1/s1
InChIKeyLOJULOSPWTXYPL-ZOXDONLSSA-N
XLogP2.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate?
The IUPAC name of methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate (CID 11660862) is methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate.
What is the SMILES notation for methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate?
The canonical SMILES for methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate is COC(=O)CC(CO)CC[C@@]1(C)[C@H](C)C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]31.
What is the InChIKey of methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate?
The InChIKey is LOJULOSPWTXYPL-ZOXDONLSSA-N. The full InChI is InChI=1S/C21H30O6/c1-13-16(23)10-21-12-27-19(25)15(21)5-4-6-17(21)20(13,2)8-7-14(11-22)9-18(24)26-3/h5,13-14,17,22H,4,6-12H2,1-3H3/t13-,14?,17-,20+,21-/m1/s1.
What are the key properties of methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate?
methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate has a molecular weight of 378.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-7-yl]-3-(hydroxymethyl)pentanoate is sourced from PubChem (CID 11660862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).