(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

C20H28O3 — CID 164622416

IUPAC(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
SMILESC[C@H]1C2=CC(=O)OC2=C[C@H]2[C@H]1C[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-11-12-8-15(21)18-19(2,3)6-5-7-20(18,4)14(12)10-16-13(11)9-17(22)23-16/h9-12,14-15,18,21H,5-8H2,1-4H3/t11-,12+,14+,15-,18+,20-/m1/s1
InChIKeyYMWGHDYAIJFGIV-YTMRHUQPSA-N
MW316.44 g/mol
LogP3.83
Rot. Bonds

About (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one (PubChem CID 164622416) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID164622416
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
SMILESC[C@H]1C2=CC(=O)OC2=C[C@H]2[C@H]1C[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-11-12-8-15(21)18-19(2,3)6-5-7-20(18,4)14(12)10-16-13(11)9-17(22)23-16/h9-12,14-15,18,21H,5-8H2,1-4H3/t11-,12+,14+,15-,18+,20-/m1/s1
InChIKeyYMWGHDYAIJFGIV-YTMRHUQPSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one with MolForge

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Related Compounds

[(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
CID 163104827
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
CID 90388891
5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 85369861
(4R,6S)-4-hydroxy-6-methoxy-5,6-dihydro-4H-1-benzofuran-2-one
CID 130804907
3a,6,6,9a-tetramethyl-3,3b,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3,5-triol
CID 162800878
(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one
CID 163186628
(3aR,4S,5aS,9aS,9bS)-4-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
CID 163067020
(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate
CID 153379150
9-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,8,9-hexahydrobenzo[7]annulen-7-one
CID 85167508
acetic acid;4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
CID 175426280
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one (CID 164622416) is (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one is C[C@H]1C2=CC(=O)OC2=C[C@H]2[C@H]1C[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is YMWGHDYAIJFGIV-YTMRHUQPSA-N. The full InChI is InChI=1S/C20H28O3/c1-11-12-8-15(21)18-19(2,3)6-5-7-20(18,4)14(12)10-16-13(11)9-17(22)23-16/h9-12,14-15,18,21H,5-8H2,1-4H3/t11-,12+,14+,15-,18+,20-/m1/s1.
What are the key properties of (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 316.44 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 164622416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).