(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

C15H22O4 — CID 57409865

IUPAC(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@H]3[C@](C)(CCC[C@]3(C)O)C[C@]2(O)OC1=O
InChIInChI=1S/C15H22O4/c1-9-10-7-11-13(2,5-4-6-14(11,3)17)8-15(10,18)19-12(9)16/h11,17-18H,4-8H2,1-3H3/t11-,13-,14+,15+/m1/s1
InChIKeyVMMYFJSUBISYEJ-RZFFKMDDSA-N
MW266.34 g/mol
LogP1.90
Rot. Bonds

About (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 57409865) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID57409865
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@H]3[C@](C)(CCC[C@]3(C)O)C[C@]2(O)OC1=O
InChIInChI=1S/C15H22O4/c1-9-10-7-11-13(2,5-4-6-14(11,3)17)8-15(10,18)19-12(9)16/h11,17-18H,4-8H2,1-3H3/t11-,13-,14+,15+/m1/s1
InChIKeyVMMYFJSUBISYEJ-RZFFKMDDSA-N
XLogP1.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one (CID 57409865) is (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one is CC1=C2C[C@@H]3[C@](C)(CCC[C@]3(C)O)C[C@]2(O)OC1=O.
What is the InChIKey of (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is VMMYFJSUBISYEJ-RZFFKMDDSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-10-7-11-13(2,5-4-6-14(11,3)17)8-15(10,18)19-12(9)16/h11,17-18H,4-8H2,1-3H3/t11-,13-,14+,15+/m1/s1.
What are the key properties of (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
(4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 57409865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).