[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate

C23H28O8 — CID 101260318

IUPAC[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C(=O)OC[C@]23C[C@@H](OC(C)=O)[C@@H](C)[C@H](C[C@@H](O)c2ccoc2)[C@H]3C1
InChIInChI=1S/C23H28O8/c1-12-17(8-20(26)15-4-5-28-10-15)18-6-16(30-13(2)24)7-19-22(27)29-11-23(18,19)9-21(12)31-14(3)25/h4-5,7,10,12,16-18,20-21,26H,6,8-9,11H2,1-3H3/t12-,16-,17-,18+,20+,21+,23-/m0/s1
InChIKeyHUPVDMZVGQVQPY-REWPEKFESA-N
MW432.47 g/mol
LogP2.71
Rot. Bonds5

About [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate

[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate (PubChem CID 101260318) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
PubChem CID101260318
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C(=O)OC[C@]23C[C@@H](OC(C)=O)[C@@H](C)[C@H](C[C@@H](O)c2ccoc2)[C@H]3C1
InChIInChI=1S/C23H28O8/c1-12-17(8-20(26)15-4-5-28-10-15)18-6-16(30-13(2)24)7-19-22(27)29-11-23(18,19)9-21(12)31-14(3)25/h4-5,7,10,12,16-18,20-21,26H,6,8-9,11H2,1-3H3/t12-,16-,17-,18+,20+,21+,23-/m0/s1
InChIKeyHUPVDMZVGQVQPY-REWPEKFESA-N
XLogP2.71
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-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

[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate
CID 637285
[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate
CID 23786274
[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate
CID 162869153
[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate
CID 162965851
[(1S)-2-[(6aS,7S,8R,10aS)-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate
CID 162998456
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
CID 25180520
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate
CID 162907354
[(1R,2R,4S,11R,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16,18-trioxapentacyclo[9.6.1.01,13.04,8.04,12]octadec-8-en-2-yl] acetate
CID 59052872
2-(2-bicyclo[2.2.1]heptanyl)-1-(furan-3-yl)ethanol
CID 79558054
7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one
CID 75216004
(3S)-N-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97040682

Frequently Asked Questions

What is the IUPAC name of [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The IUPAC name of [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate (CID 101260318) is [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate.
What is the SMILES notation for [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The canonical SMILES for [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate is CC(=O)O[C@@H]1C=C2C(=O)OC[C@]23C[C@@H](OC(C)=O)[C@@H](C)[C@H](C[C@@H](O)c2ccoc2)[C@H]3C1.
What is the InChIKey of [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The InChIKey is HUPVDMZVGQVQPY-REWPEKFESA-N. The full InChI is InChI=1S/C23H28O8/c1-12-17(8-20(26)15-4-5-28-10-15)18-6-16(30-13(2)24)7-19-22(27)29-11-23(18,19)9-21(12)31-14(3)25/h4-5,7,10,12,16-18,20-21,26H,6,8-9,11H2,1-3H3/t12-,16-,17-,18+,20+,21+,23-/m0/s1.
What are the key properties of [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate has a molecular weight of 432.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate is sourced from PubChem (CID 101260318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).