[(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

C23H24O7 — CID 170070952

IUPAC[(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
SMILESCC1=C2C(=O)C=C(COC(=O)Cc3ccc(O)cc3)C2C2OC(=O)C(C)C2[C@@H](O)C1
InChIInChI=1S/C23H24O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,12,16,20-22,24-25H,7-8,10H2,1-2H3/t12?,16-,20?,21?,22?/m0/s1
InChIKeyOBGLJCWCRMFGLM-ZBFBNZIZSA-N
MW412.44 g/mol
LogP1.86
Rot. Bonds4

About [(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

[(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 (PubChem CID 170070952) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170070952
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name[(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
SMILESCC1=C2C(=O)C=C(COC(=O)Cc3ccc(O)cc3)C2C2OC(=O)C(C)C2[C@@H](O)C1
InChIInChI=1S/C23H24O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,12,16,20-22,24-25H,7-8,10H2,1-2H3/t12?,16-,20?,21?,22?/m0/s1
InChIKeyOBGLJCWCRMFGLM-ZBFBNZIZSA-N
XLogP1.86
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C2C(=O)C=C(COC(=O)Cc3ccc(O)cc3)C2C2OC(=O)C(C)C2[C@@H](O)C1.
What is the InChIKey of [(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?
The InChIKey is OBGLJCWCRMFGLM-ZBFBNZIZSA-N. The full InChI is InChI=1S/C23H24O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,12,16,20-22,24-25H,7-8,10H2,1-2H3/t12?,16-,20?,21?,22?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 412.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170070952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).