(4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

C20H28O3 — CID 100984606

IUPAC(4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@H](O)[C@H]2OC1=O
InChIInChI=1S/C20H28O3/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)15(12)16(21)17(13)23-18(11)22/h10,14-17,21H,5-9H2,1-4H3/t14-,15+,16+,17+,20-/m1/s1
InChIKeyAPBWFLZKYHYLIC-ZPFYTHJMSA-N
MW316.44 g/mol
LogP3.77
Rot. Bonds

About (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

(4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one (PubChem CID 100984606) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID100984606
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@H](O)[C@H]2OC1=O
InChIInChI=1S/C20H28O3/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)15(12)16(21)17(13)23-18(11)22/h10,14-17,21H,5-9H2,1-4H3/t14-,15+,16+,17+,20-/m1/s1
InChIKeyAPBWFLZKYHYLIC-ZPFYTHJMSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one (CID 100984606) is (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one is CC1=C2C=C3CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@H](O)[C@H]2OC1=O.
What is the InChIKey of (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is APBWFLZKYHYLIC-ZPFYTHJMSA-N. The full InChI is InChI=1S/C20H28O3/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)15(12)16(21)17(13)23-18(11)22/h10,14-17,21H,5-9H2,1-4H3/t14-,15+,16+,17+,20-/m1/s1.
What are the key properties of (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
(4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 316.44 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS,11S,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 100984606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).