[(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

C23H22O7 — CID 12967200

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)Cc4ccc(O)cc4)[C@@H]12)C(=O)C[C@H]3C=O
InChIInChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17-,20+,21-,22-/m0/s1
InChIKeyVJUBMORWJMSGDS-JNRDVGFFSA-N
MW410.42 g/mol
LogP2.07
Rot. Bonds4

About [(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

[(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 (PubChem CID 12967200) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID12967200
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)Cc4ccc(O)cc4)[C@@H]12)C(=O)C[C@H]3C=O
InChIInChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17-,20+,21-,22-/m0/s1
InChIKeyVJUBMORWJMSGDS-JNRDVGFFSA-N
XLogP2.07
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(3aR,4R,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-carbaldehyde
CID 123384778
[(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
(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
[(3aR,4S,9aS,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162992812
(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 163004737
(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 162970245
[(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
[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate
CID 162979940
[(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
(11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 3483303
[(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate
CID 147480419
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)Cc4ccc(O)cc4)[C@@H]12)C(=O)C[C@H]3C=O.
What is the InChIKey of [(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?
The InChIKey is VJUBMORWJMSGDS-JNRDVGFFSA-N. The full InChI is InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17-,20+,21-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 410.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 12967200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).