methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C27H34O8 — CID 177088528

IUPACmethyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCC#Cc1occc1C1CC2(C)C(CCC3(C)C(C(=O)OC)CC(OCOCC)C(=O)C32)C(=O)O1
InChIInChI=1S/C27H34O8/c1-6-8-19-16(10-12-33-19)21-14-27(4)17(25(30)35-21)9-11-26(3)18(24(29)31-5)13-20(22(28)23(26)27)34-15-32-7-2/h10,12,17-18,20-21,23H,7,9,11,13-15H2,1-5H3
InChIKeyYJXXRBDBHPEALB-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.82
Rot. Bonds6

About methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 177088528) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID177088528
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Namemethyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCC#Cc1occc1C1CC2(C)C(CCC3(C)C(C(=O)OC)CC(OCOCC)C(=O)C32)C(=O)O1
InChIInChI=1S/C27H34O8/c1-6-8-19-16(10-12-33-19)21-14-27(4)17(25(30)35-21)9-11-26(3)18(24(29)31-5)13-20(22(28)23(26)27)34-15-32-7-2/h10,12,17-18,20-21,23H,7,9,11,13-15H2,1-5H3
InChIKeyYJXXRBDBHPEALB-UHFFFAOYSA-N
XLogP3.82
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 177088528) is methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is CC#Cc1occc1C1CC2(C)C(CCC3(C)C(C(=O)OC)CC(OCOCC)C(=O)C32)C(=O)O1.
What is the InChIKey of methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is YJXXRBDBHPEALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-6-8-19-16(10-12-33-19)21-14-27(4)17(25(30)35-21)9-11-26(3)18(24(29)31-5)13-20(22(28)23(26)27)34-15-32-7-2/h10,12,17-18,20-21,23H,7,9,11,13-15H2,1-5H3.
What are the key properties of methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 486.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(ethoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 177088528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).