(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one

C19H20O4 — CID 162950245

IUPAC(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCC(=O)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C19H20O4/c1-10(20)11-3-5-15-13(17(11)21)4-6-16-14-9-23-18(22)12(14)7-8-19(15,16)2/h3,5,16,21H,4,6-9H2,1-2H3/t16-,19+/m0/s1
InChIKeyZCYQXTZWTXAFIF-QFBILLFUSA-N
MW312.37 g/mol
LogP3.06
Rot. Bonds1

About (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one

(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one (PubChem CID 162950245) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
PubChem CID162950245
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCC(=O)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C19H20O4/c1-10(20)11-3-5-15-13(17(11)21)4-6-16-14-9-23-18(22)12(14)7-8-19(15,16)2/h3,5,16,21H,4,6-9H2,1-2H3/t16-,19+/m0/s1
InChIKeyZCYQXTZWTXAFIF-QFBILLFUSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one with MolForge

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Related Compounds

(9bS)-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 146156674
(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 102531097
(3bR,9bR)-8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 163006746
1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
CID 75059730
ethane;5-hydroxy-6-methoxy-7,9b-dimethyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 145185895
(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
CID 129316593
ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate
CID 145185777
(3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 122695819
ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 145185804
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
(3bR,9bS)-6-methoxy-9b-methyl-9-phenylmethoxy-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 102027908
(3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
CID 15275859

Frequently Asked Questions

What is the IUPAC name of (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one (CID 162950245) is (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one is CC(=O)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3.
What is the InChIKey of (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is ZCYQXTZWTXAFIF-QFBILLFUSA-N. The full InChI is InChI=1S/C19H20O4/c1-10(20)11-3-5-15-13(17(11)21)4-6-16-14-9-23-18(22)12(14)7-8-19(15,16)2/h3,5,16,21H,4,6-9H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 312.37 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 162950245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).