[(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

C22H32O6 — CID 78210104

IUPAC[(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
SMILESCC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)C3C(Cc4occc4C3(C)O)[C@@]12C
InChIInChI=1S/C22H32O6/c1-12(23)28-17-6-8-19(2,3)22(26)11-15(24)18-14(20(17,22)4)10-16-13(7-9-27-16)21(18,5)25/h7,9,14-15,17-18,24-26H,6,8,10-11H2,1-5H3/t14?,15-,17-,18?,20-,21?,22+/m0/s1
InChIKeyUSEOLSCIUKXXRY-AWXRGARISA-N
MW392.49 g/mol
LogP2.53
Rot. Bonds1

About [(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

[(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 (PubChem CID 78210104) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID78210104
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)C3C(Cc4occc4C3(C)O)[C@@]12C
InChIInChI=1S/C22H32O6/c1-12(23)28-17-6-8-19(2,3)22(26)11-15(24)18-14(20(17,22)4)10-16-13(7-9-27-16)21(18,5)25/h7,9,14-15,17-18,24-26H,6,8,10-11H2,1-5H3/t14?,15-,17-,18?,20-,21?,22+/m0/s1
InChIKeyUSEOLSCIUKXXRY-AWXRGARISA-N
XLogP2.53
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

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,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
[(1R,8S,11S,13S,17S,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 162946419
[(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
[(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
(4a,7,10a-trihydroxy-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 162869195
[(1S,4aR,6aS,7R,11aS,11bS)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] 3-phenylpropanoate
CID 102502321
(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
[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
CID 163026211
[(1S,4aR,5S,6R,6aS,7S,10aR,11aS,11bS)-5-acetyloxy-4a,6,7,10a-tetrahydroxy-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 71514753
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)C3C(Cc4occc4C3(C)O)[C@@]12C.
What is the InChIKey of [(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?
The InChIKey is USEOLSCIUKXXRY-AWXRGARISA-N. The full InChI is InChI=1S/C22H32O6/c1-12(23)28-17-6-8-19(2,3)22(26)11-15(24)18-14(20(17,22)4)10-16-13(7-9-27-16)21(18,5)25/h7,9,14-15,17-18,24-26H,6,8,10-11H2,1-5H3/t14?,15-,17-,18?,20-,21?,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.49 g/mol, XLogP of 2.53, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 78210104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).