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

C15H20O3 — CID 15381916

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

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

(4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one (PubChem CID 15381916) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one.

Molecular Properties

Compound Name(4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one
PubChem CID15381916
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one
SMILESCc1coc2c1C(=O)[C@]1(C)[C@@H](C)CC[C@@H](O)[C@@H]1C2
InChIInChI=1S/C15H20O3/c1-8-7-18-12-6-10-11(16)5-4-9(2)15(10,3)14(17)13(8)12/h7,9-11,16H,4-6H2,1-3H3/t9-,10-,11+,15+/m0/s1
InChIKeyAWXFUOOEZGQLHT-KIGUWFBYSA-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,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one?
The IUPAC name of (4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one (CID 15381916) is (4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one.
What is the SMILES notation for (4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one?
The canonical SMILES for (4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one is Cc1coc2c1C(=O)[C@]1(C)[C@@H](C)CC[C@@H](O)[C@@H]1C2.
What is the InChIKey of (4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one?
The InChIKey is AWXFUOOEZGQLHT-KIGUWFBYSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-7-18-12-6-10-11(16)5-4-9(2)15(10,3)14(17)13(8)12/h7,9-11,16H,4-6H2,1-3H3/t9-,10-,11+,15+/m0/s1.
What are the key properties of (4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one?
(4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-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,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one is sourced from PubChem (CID 15381916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).