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

C22H30O4 — CID 163113531

IUPAC(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate
SMILESCC(=O)OC1C(=O)CC2(C)C3CCc4cocc4C3(C)CCC2C1(C)C
InChIInChI=1S/C22H30O4/c1-13(23)26-19-16(24)10-22(5)17(20(19,2)3)8-9-21(4)15-12-25-11-14(15)6-7-18(21)22/h11-12,17-19H,6-10H2,1-5H3
InChIKeySMKCOMIUBIKXNU-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.45
Rot. Bonds1

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

(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate (PubChem CID 163113531) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate.

Molecular Properties

Compound Name(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate
PubChem CID163113531
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate
SMILESCC(=O)OC1C(=O)CC2(C)C3CCc4cocc4C3(C)CCC2C1(C)C
InChIInChI=1S/C22H30O4/c1-13(23)26-19-16(24)10-22(5)17(20(19,2)3)8-9-21(4)15-12-25-11-14(15)6-7-18(21)22/h11-12,17-19H,6-10H2,1-5H3
InChIKeySMKCOMIUBIKXNU-UHFFFAOYSA-N
XLogP4.45
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
8-hydroxy-3b,6,6,9a-tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163114633
(3bR,5aR,6S,8R,9aR,9bR)-8-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 10336876
(3bR,5aR,6S,7R,8S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-7,8-diol
CID 163114085
(11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 5248276
[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
(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163113758
[(3bR,5aR,6S,9aR,9bR)-3b,5a,6,9a-tetramethyl-4,5,7,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methanol
CID 71762133
[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 127038495
[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 10892811
2-[(1R,4bR,7S,8aR,10aS)-7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 156580536
2-(7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid
CID 139588219

Frequently Asked Questions

What is the IUPAC name of (3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate?
The IUPAC name of (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) is (3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate.
What is the SMILES notation for (3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate?
The canonical SMILES for (3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate is CC(=O)OC1C(=O)CC2(C)C3CCc4cocc4C3(C)CCC2C1(C)C.
What is the InChIKey of (3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate?
The InChIKey is SMKCOMIUBIKXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(23)26-19-16(24)10-22(5)17(20(19,2)3)8-9-21(4)15-12-25-11-14(15)6-7-18(21)22/h11-12,17-19H,6-10H2,1-5H3.
What are the key properties of (3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate?
(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate has a molecular weight of 358.48 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate is sourced from PubChem (CID 163113531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).