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

C15H20O4 — CID 11357536

IUPAC(4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(=C[C@@]2(O)OC1=O)[C@H](O)CC[C@@H]3C
InChIInChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h7-8,12,16,18H,4-6H2,1-3H3/t8-,12+,14+,15+/m0/s1
InChIKeyILDMSNFGPQLCNL-AZEZGGBOSA-N
MW264.32 g/mol
LogP1.68
Rot. Bonds

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

(4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 11357536) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID11357536
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(=C[C@@]2(O)OC1=O)[C@H](O)CC[C@@H]3C
InChIInChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h7-8,12,16,18H,4-6H2,1-3H3/t8-,12+,14+,15+/m0/s1
InChIKeyILDMSNFGPQLCNL-AZEZGGBOSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 11357536) is (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=C2C[C@@]3(C)C(=C[C@@]2(O)OC1=O)[C@H](O)CC[C@@H]3C.
What is the InChIKey of (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is ILDMSNFGPQLCNL-AZEZGGBOSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h7-8,12,16,18H,4-6H2,1-3H3/t8-,12+,14+,15+/m0/s1.
What are the key properties of (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8R,9aR)-8,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11357536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).