[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate

C22H34O5 — CID 163045777

IUPAC[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H](O)[C@H]3[C@@]21C
InChIInChI=1S/C22H34O5/c1-12(23)26-16-11-15-20(2,3)9-6-10-21(15,4)14-8-7-13-17(22(14,16)5)19(25)27-18(13)24/h13-17,19,25H,6-11H2,1-5H3/t13-,14-,15+,16-,17+,19+,21-,22+/m1/s1
InChIKeyLECDDGVBLOGBTB-RPXMUJGOSA-N
MW378.51 g/mol
LogP3.68
Rot. Bonds1

About [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate

[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 163045777) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID163045777
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H](O)[C@H]3[C@@]21C
InChIInChI=1S/C22H34O5/c1-12(23)26-16-11-15-20(2,3)9-6-10-21(15,4)14-8-7-13-17(22(14,16)5)19(25)27-18(13)24/h13-17,19,25H,6-11H2,1-5H3/t13-,14-,15+,16-,17+,19+,21-,22+/m1/s1
InChIKeyLECDDGVBLOGBTB-RPXMUJGOSA-N
XLogP3.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Related Compounds

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-Decahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one
CID 15540432
Arabsin
CID 131751919
13-epicyllenin A
CID 44254085
Marrulactone
CID 44254165
Taraxacolide 1-O-b-D-glucopyranoside
CID 131751813
Hovenidulcigenin B
CID 85245053
[(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 168277864
4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
CID 46883326
[(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
CID 14379773
(1S,5S,10S,11S,13R,16S,17S,18S,20S)-17-acetyl-18-hydroxy-10-(hydroxymethyl)-6,6,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-15-one
CID 44445342
(3aS,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-4,13-dihydroxy-3,5b,8,8,11a,13a-hexamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
CID 44445343
13,15-diepicyllenin A
CID 46883140

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate (CID 163045777) is [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H](O)[C@H]3[C@@]21C.
What is the InChIKey of [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is LECDDGVBLOGBTB-RPXMUJGOSA-N. The full InChI is InChI=1S/C22H34O5/c1-12(23)26-16-11-15-20(2,3)9-6-10-21(15,4)14-8-7-13-17(22(14,16)5)19(25)27-18(13)24/h13-17,19,25H,6-11H2,1-5H3/t13-,14-,15+,16-,17+,19+,21-,22+/m1/s1.
What are the key properties of [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 163045777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).