(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate

C29H28O5 — CID 3792706

IUPAC(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate
SMILESCC1=CC(=O)C2=C(C)CC(OC(=O)C(c3ccccc3)c3ccccc3)C3C(C)C(=O)OC3C12
InChIInChI=1S/C29H28O5/c1-16-14-21(30)23-17(2)15-22(25-18(3)28(31)34-27(25)24(16)23)33-29(32)26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-14,18,22,24-27H,15H2,1-3H3
InChIKeyIFLXJELWZXSTOM-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.77
Rot. Bonds4

About (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate

(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate (PubChem CID 3792706) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate.

Molecular Properties

Compound Name(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate
PubChem CID3792706
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate
SMILESCC1=CC(=O)C2=C(C)CC(OC(=O)C(c3ccccc3)c3ccccc3)C3C(C)C(=O)OC3C12
InChIInChI=1S/C29H28O5/c1-16-14-21(30)23-17(2)15-22(25-18(3)28(31)34-27(25)24(16)23)33-29(32)26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-14,18,22,24-27H,15H2,1-3H3
InChIKeyIFLXJELWZXSTOM-UHFFFAOYSA-N
XLogP4.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 139292029
[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-chloroacetate
CID 86809360
[(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162975309
(3S,3aR,4R,9aS,9bS)-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 155568587
4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 14138137
(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 68649943
(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione
CID 127032719
[(3S,3aR,4S,9aR,9bR)-3,6,9-trimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 40854301
(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate
CID 140522919
(1,2,6-trimethylpiperidin-4-yl) 2,2-diphenylacetate;hydrochloride
CID 138400545
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
[(1R,2R)-2-(dimethylamino)cyclopentyl] 2,2-diphenylacetate
CID 1418153

Frequently Asked Questions

What is the IUPAC name of (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate?
The IUPAC name of (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate (CID 3792706) is (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate.
What is the SMILES notation for (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate?
The canonical SMILES for (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate is CC1=CC(=O)C2=C(C)CC(OC(=O)C(c3ccccc3)c3ccccc3)C3C(C)C(=O)OC3C12.
What is the InChIKey of (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate?
The InChIKey is IFLXJELWZXSTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O5/c1-16-14-21(30)23-17(2)15-22(25-18(3)28(31)34-27(25)24(16)23)33-29(32)26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-14,18,22,24-27H,15H2,1-3H3.
What are the key properties of (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate?
(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate has a molecular weight of 456.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate is sourced from PubChem (CID 3792706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).