(4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one

C20H28O5 — CID 102251003

IUPAC(4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2C=C3[C@H]([C@@H](O)[C@]2(O)OC1=O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C20H28O5/c1-10-12-8-11-13(21)9-14-18(2,3)6-5-7-19(14,4)15(11)16(22)20(12,24)25-17(10)23/h8,13-16,21-22,24H,5-7,9H2,1-4H3/t13-,14-,15+,16+,19+,20+/m0/s1
InChIKeySTNYLQGVPSNGGH-MBLGUKAXSA-N
MW348.44 g/mol
LogP2.06
Rot. Bonds

About (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one

(4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one (PubChem CID 102251003) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID102251003
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2C=C3[C@H]([C@@H](O)[C@]2(O)OC1=O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C20H28O5/c1-10-12-8-11-13(21)9-14-18(2,3)6-5-7-19(14,4)15(11)16(22)20(12,24)25-17(10)23/h8,13-16,21-22,24H,5-7,9H2,1-4H3/t13-,14-,15+,16+,19+,20+/m0/s1
InChIKeySTNYLQGVPSNGGH-MBLGUKAXSA-N
XLogP2.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 163067020
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
CID 102239715
(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 91747194
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 162910734
(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
CID 42621023
(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
4-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethenyl]-2H-furan-5-one
CID 162868159
3,4,4a,8,8-pentamethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 71336816
(3aS,3bS,5aS,9aS,9bR,10R)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162872840
3-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]oxolan-2-one
CID 75022103
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 121005456

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one (CID 102251003) is (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one is CC1=C2C=C3[C@H]([C@@H](O)[C@]2(O)OC1=O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O.
What is the InChIKey of (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is STNYLQGVPSNGGH-MBLGUKAXSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-12-8-11-13(21)9-14-18(2,3)6-5-7-19(14,4)15(11)16(22)20(12,24)25-17(10)23/h8,13-16,21-22,24H,5-7,9H2,1-4H3/t13-,14-,15+,16+,19+,20+/m0/s1.
What are the key properties of (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one?
(4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 348.44 g/mol, XLogP of 2.06, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,10aR,11R,11aR,11bR)-6,10a,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 102251003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).