(6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate

C24H30O9 — CID 163195934

IUPAC(6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC2(C)C(OC(C)=O)C(O)=C(O)C(OC(C)=O)C2C2(C)CCc3cocc3C12
InChIInChI=1S/C24H30O9/c1-11(25)31-16-8-24(5)21(23(4)7-6-14-9-30-10-15(14)17(16)23)20(32-12(2)26)18(28)19(29)22(24)33-13(3)27/h9-10,16-17,20-22,28-29H,6-8H2,1-5H3
InChIKeyKWUQOQYCKOCLHJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.48
Rot. Bonds3

About (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate

(6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate (PubChem CID 163195934) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate
PubChem CID163195934
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name(6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC2(C)C(OC(C)=O)C(O)=C(O)C(OC(C)=O)C2C2(C)CCc3cocc3C12
InChIInChI=1S/C24H30O9/c1-11(25)31-16-8-24(5)21(23(4)7-6-14-9-30-10-15(14)17(16)23)20(32-12(2)26)18(28)19(29)22(24)33-13(3)27/h9-10,16-17,20-22,28-29H,6-8H2,1-5H3
InChIKeyKWUQOQYCKOCLHJ-UHFFFAOYSA-N
XLogP3.48
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate with MolForge

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Related Compounds

(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate
CID 163113531
[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
CID 11796978
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
CID 10421928
(13-methyl-3-oxo-2,4,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 20625345
[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
CID 163107849
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 170177717
[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate
CID 162973547
[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 56642965
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 73425421
[(3S,5R,8R,9S,10S,13R,16S)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10299854
[(3S,5S,8S,9R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 125040513

Frequently Asked Questions

What is the IUPAC name of (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate?
The IUPAC name of (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate (CID 163195934) is (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate.
What is the SMILES notation for (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate?
The canonical SMILES for (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate is CC(=O)OC1CC2(C)C(OC(C)=O)C(O)=C(O)C(OC(C)=O)C2C2(C)CCc3cocc3C12.
What is the InChIKey of (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate?
The InChIKey is KWUQOQYCKOCLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c1-11(25)31-16-8-24(5)21(23(4)7-6-14-9-30-10-15(14)17(16)23)20(32-12(2)26)18(28)19(29)22(24)33-13(3)27/h9-10,16-17,20-22,28-29H,6-8H2,1-5H3.
What are the key properties of (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate?
(6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate has a molecular weight of 462.50 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6,9-diacetyloxy-7,8-dihydroxy-5a,9b-dimethyl-3b,4,5,6,9,9a,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl) acetate is sourced from PubChem (CID 163195934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).