methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate

C27H46O5 — CID 10813461

IUPACmethyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](C)(CC(=O)OC)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C27H46O5/c1-17(2)9-8-10-18(3)19-11-12-20-25-21(13-14-26(19,20)4)27(5,16-24(29)31-7)32-22(25)15-23(28)30-6/h17-22,25H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,25+,26-,27+/m1/s1
InChIKeyULJWBKMXYXFQOL-MDEVJSGNSA-N
MW450.66 g/mol
LogP5.79
Rot. Bonds9

About methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate

methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate (PubChem CID 10813461) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate
PubChem CID10813461
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Namemethyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](C)(CC(=O)OC)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C27H46O5/c1-17(2)9-8-10-18(3)19-11-12-20-25-21(13-14-26(19,20)4)27(5,16-24(29)31-7)32-22(25)15-23(28)30-6/h17-22,25H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,25+,26-,27+/m1/s1
InChIKeyULJWBKMXYXFQOL-MDEVJSGNSA-N
XLogP5.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-Methylmalonylcabraleahydroxylactone
CID 16215551
Brachycarpone
CID 190485
methyl 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
CID 13994588
[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
CID 101317834
[(1S,2R,3R,8R,11R,12R,15S,16S)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
CID 162903264
[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
CID 162903265
1-O-methyl 3-O-[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanedioate
CID 162956965
methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
CID 163014636
methyl (3aS,4R,5aS,7R,8aS,8bR)-4,8b-dimethyl-2-oxo-3a,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1]benzofuran-7-carboxylate
CID 172448496
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
CID 11770863
methyl 2-(1-acetonyl-2',3a,7,7-tetramethyl-spiro[4,5,6,7a-tetrahydro-1H-isobenzofuran-3,5'-tetrahydrofuran]-2'-yl)acetate
CID 494343
dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate
CID 11500327

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate (CID 10813461) is methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate is COC(=O)C[C@H]1O[C@@](C)(CC(=O)OC)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]12.
What is the InChIKey of methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate?
The InChIKey is ULJWBKMXYXFQOL-MDEVJSGNSA-N. The full InChI is InChI=1S/C27H46O5/c1-17(2)9-8-10-18(3)19-11-12-20-25-21(13-14-26(19,20)4)27(5,16-24(29)31-7)32-22(25)15-23(28)30-6/h17-22,25H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,25+,26-,27+/m1/s1.
What are the key properties of methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate?
methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate has a molecular weight of 450.66 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate is sourced from PubChem (CID 10813461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).