(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate

C24H32O7 — CID 162918789

IUPAC(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
SMILESC=C1c2ccoc2CC2C1C(OC(C)=O)C(OC(C)=O)C1(O)C(C)(C)CCC(O)C21C
InChIInChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(30-13(2)25)21(31-14(3)26)24(28)22(4,5)9-7-18(27)23(16,24)6/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3
InChIKeyNYVWCBLDDFGOIT-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.88
Rot. Bonds2

About (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate

(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate (PubChem CID 162918789) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
PubChem CID162918789
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
SMILESC=C1c2ccoc2CC2C1C(OC(C)=O)C(OC(C)=O)C1(O)C(C)(C)CCC(O)C21C
InChIInChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(30-13(2)25)21(31-14(3)26)24(28)22(4,5)9-7-18(27)23(16,24)6/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3
InChIKeyNYVWCBLDDFGOIT-UHFFFAOYSA-N
XLogP2.88
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate with MolForge

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Related Compounds

[(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 10457606
[(1S,4aR,6S,7S,11bS)-4a,6,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 78210104
methyl 1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
CID 72821411
[(1S,4aR,5S,6R,6aR,9S,10aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-9,10a-dimethoxy-4,4,11b-trimethyl-7-methylidene-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 163076470
[(1R,2R,3aS,3bS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
CID 139041725
[(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
CID 171319911
4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 163071150
[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate
CID 11663180
(5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 75306147
(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162863416
[(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
CID 163094731
[(1S,8S,11S,13R,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 154790660

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate?
The IUPAC name of (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate (CID 162918789) is (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate.
What is the SMILES notation for (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate?
The canonical SMILES for (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate is C=C1c2ccoc2CC2C1C(OC(C)=O)C(OC(C)=O)C1(O)C(C)(C)CCC(O)C21C.
What is the InChIKey of (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate?
The InChIKey is NYVWCBLDDFGOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(30-13(2)25)21(31-14(3)26)24(28)22(4,5)9-7-18(27)23(16,24)6/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3.
What are the key properties of (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate?
(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate has a molecular weight of 432.51 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate is sourced from PubChem (CID 162918789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).