(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one

C15H20O3 — CID 101289748

IUPAC(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
SMILESCc1coc2c1C[C@@]1(C)[C@@H](CC[C@@H](O)[C@@H]1C)C2=O
InChIInChI=1S/C15H20O3/c1-8-7-18-14-10(8)6-15(3)9(2)12(16)5-4-11(15)13(14)17/h7,9,11-12,16H,4-6H2,1-3H3/t9-,11-,12+,15+/m0/s1
InChIKeyLWPOKQLTDYARRB-APAOZMKASA-N
MW248.32 g/mol
LogP2.74
Rot. Bonds

About (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one

(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one (PubChem CID 101289748) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
PubChem CID101289748
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
SMILESCc1coc2c1C[C@@]1(C)[C@@H](CC[C@@H](O)[C@@H]1C)C2=O
InChIInChI=1S/C15H20O3/c1-8-7-18-14-10(8)6-15(3)9(2)12(16)5-4-11(15)13(14)17/h7,9,11-12,16H,4-6H2,1-3H3/t9-,11-,12+,15+/m0/s1
InChIKeyLWPOKQLTDYARRB-APAOZMKASA-N
XLogP2.74
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one with MolForge

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Related Compounds

(4S,4aR,5R,6S,8aR)-6-hydroxy-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 163087334
(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 15627966
(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate
CID 162963124
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 163190919
(2,3,4a,5-tetramethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162940313
(4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol
CID 50936992
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469
(5R)-3-methyl-5-propyl-4,5-dihydrocyclopenta[b]furan-6-one
CID 163887458
(4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl) 2-methylbut-2-enoate
CID 162988359
[(4S,4aR,5R,6R,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163007720
3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
CID 163033032
(4-methoxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylprop-2-enoate
CID 163033891

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The IUPAC name of (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one (CID 101289748) is (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one.
What is the SMILES notation for (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The canonical SMILES for (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one is Cc1coc2c1C[C@@]1(C)[C@@H](CC[C@@H](O)[C@@H]1C)C2=O.
What is the InChIKey of (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The InChIKey is LWPOKQLTDYARRB-APAOZMKASA-N. The full InChI is InChI=1S/C15H20O3/c1-8-7-18-14-10(8)6-15(3)9(2)12(16)5-4-11(15)13(14)17/h7,9,11-12,16H,4-6H2,1-3H3/t9-,11-,12+,15+/m0/s1.
What are the key properties of (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one has a molecular weight of 248.32 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one is sourced from PubChem (CID 101289748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).