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

C15H22O4 — CID 45359861

IUPAC(4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2(O)OC1=O
InChIInChI=1S/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10?,12?,14+,15?/m0/s1
InChIKeyWVFNARDJAJTRAI-ZRGNYTFBSA-N
MW266.34 g/mol
LogP1.76
Rot. Bonds

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

(4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 45359861) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID45359861
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2(O)OC1=O
InChIInChI=1S/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10?,12?,14+,15?/m0/s1
InChIKeyWVFNARDJAJTRAI-ZRGNYTFBSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one (CID 45359861) is (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one is CC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2(O)OC1=O.
What is the InChIKey of (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is WVFNARDJAJTRAI-ZRGNYTFBSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10?,12?,14+,15?/m0/s1.
What are the key properties of (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one?
(4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 45359861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).