(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate

C24H34O8 — CID 162926440

IUPAC(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate
SMILESCC(=O)OC1CC2(O)C(O)C3=C(C)C(=O)OC3CC2C2(C)CCC(OC(C)=O)C(C)(C)C12
InChIInChI=1S/C24H34O8/c1-11-18-14(32-21(11)28)9-16-23(6)8-7-17(31-13(3)26)22(4,5)19(23)15(30-12(2)25)10-24(16,29)20(18)27/h14-17,19-20,27,29H,7-10H2,1-6H3
InChIKeyGHBFEIMHLNNJRP-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.05
Rot. Bonds2

About (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate

(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate (PubChem CID 162926440) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate
PubChem CID162926440
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate
SMILESCC(=O)OC1CC2(O)C(O)C3=C(C)C(=O)OC3CC2C2(C)CCC(OC(C)=O)C(C)(C)C12
InChIInChI=1S/C24H34O8/c1-11-18-14(32-21(11)28)9-16-23(6)8-7-17(31-13(3)26)22(4,5)19(23)15(30-12(2)25)10-24(16,29)20(18)27/h14-17,19-20,27,29H,7-10H2,1-6H3
InChIKeyGHBFEIMHLNNJRP-UHFFFAOYSA-N
XLogP2.05
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
CID 162837242
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate
CID 14286063
(1,6a,7-trihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,4a,5,6,7,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918047
[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11749273
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate
CID 162822194
[(4R,8R,9R,13R)-11-acetyloxy-2,13,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 146028214
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,16-triacetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242399
[(2S,4aR,4bS,6aS,8S,10aR,10bS,11S,12aS)-11-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4-dioxo-5,6,6a,8,9,10,10b,11-octahydro-4aH-naphtho[1,2-h]isochromen-8-yl] acetate
CID 139591713
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 59284374

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate?
The IUPAC name of (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate (CID 162926440) is (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate.
What is the SMILES notation for (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate?
The canonical SMILES for (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate is CC(=O)OC1CC2(O)C(O)C3=C(C)C(=O)OC3CC2C2(C)CCC(OC(C)=O)C(C)(C)C12.
What is the InChIKey of (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate?
The InChIKey is GHBFEIMHLNNJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8/c1-11-18-14(32-21(11)28)9-16-23(6)8-7-17(31-13(3)26)22(4,5)19(23)15(30-12(2)25)10-24(16,29)20(18)27/h14-17,19-20,27,29H,7-10H2,1-6H3.
What are the key properties of (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate?
(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate has a molecular weight of 450.53 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate is sourced from PubChem (CID 162926440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).