[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate

C23H22O10S — CID 132525609

IUPAC[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](OS(=O)(=O)O)[C@@H]12
InChIInChI=1S/C23H22O10S/c1-11-7-17(33-34(28,29)30)20-12(2)23(27)32-22(20)21-14(9-16(25)19(11)21)10-31-18(26)8-13-3-5-15(24)6-4-13/h3-6,9,17,20-22,24H,2,7-8,10H2,1H3,(H,28,29,30)/t17-,20+,21-,22-/m0/s1
InChIKeyHAAFMPVLNFTPMR-XGARDCMYSA-N
MW490.49 g/mol
LogP1.61
Rot. Bonds6

About [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate

[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate (PubChem CID 132525609) has the molecular formula C23H22O10S and a molecular weight of 490.49 g/mol. Its IUPAC name is [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
PubChem CID132525609
Molecular FormulaC23H22O10S
Molecular Weight490.49 g/mol
Exact Mass490.09
IUPAC Name[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](OS(=O)(=O)O)[C@@H]12
InChIInChI=1S/C23H22O10S/c1-11-7-17(33-34(28,29)30)20-12(2)23(27)32-22(20)21-14(9-16(25)19(11)21)10-31-18(26)8-13-3-5-15(24)6-4-13/h3-6,9,17,20-22,24H,2,7-8,10H2,1H3,(H,28,29,30)/t17-,20+,21-,22-/m0/s1
InChIKeyHAAFMPVLNFTPMR-XGARDCMYSA-N
XLogP1.61
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

(4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate
CID 78178711
[(3S,4S)-4-hydroxy-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 170070952
[(3aR,4S,9R,9aS,9bR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
CID 12967200
[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate
CID 132525610
[(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 162844762
[(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate
CID 162957946
(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 162859899
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
[(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 14355818
benzyl 2-[(2'S,4S,11'R)-2'-acetyloxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl]oxyacetate
CID 45101299
2-[[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid
CID 121225504
[(2R,3S,4S,5R,6R)-6-[[(3aS,5aR,6R,9aS,9bS)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-5a-methyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 11714562

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate (CID 132525609) is [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate is C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](OS(=O)(=O)O)[C@@H]12.
What is the InChIKey of [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate?
The InChIKey is HAAFMPVLNFTPMR-XGARDCMYSA-N. The full InChI is InChI=1S/C23H22O10S/c1-11-7-17(33-34(28,29)30)20-12(2)23(27)32-22(20)21-14(9-16(25)19(11)21)10-31-18(26)8-13-3-5-15(24)6-4-13/h3-6,9,17,20-22,24H,2,7-8,10H2,1H3,(H,28,29,30)/t17-,20+,21-,22-/m0/s1.
What are the key properties of [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate?
[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 490.49 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 132525609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).