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

C15H20O4 — CID 162914364

IUPAC(4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
SMILESCc1coc2c1C(=O)[C@@H]1[C@@](C)(C2)[C@@H](O)CC[C@]1(C)O
InChIInChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13+,14-,15-/m0/s1
InChIKeyQXEXMTIZXNCRJO-PUPMMZHASA-N
MW264.32 g/mol
LogP1.86
Rot. Bonds

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

(4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one (PubChem CID 162914364) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one.

Molecular Properties

Compound Name(4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
PubChem CID162914364
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
SMILESCc1coc2c1C(=O)[C@@H]1[C@@](C)(C2)[C@@H](O)CC[C@]1(C)O
InChIInChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13+,14-,15-/m0/s1
InChIKeyQXEXMTIZXNCRJO-PUPMMZHASA-N
XLogP1.86
TPSA70.67 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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one?
The IUPAC name of (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one (CID 162914364) is (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one.
What is the SMILES notation for (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one?
The canonical SMILES for (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one is Cc1coc2c1C(=O)[C@@H]1[C@@](C)(C2)[C@@H](O)CC[C@]1(C)O.
What is the InChIKey of (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one?
The InChIKey is QXEXMTIZXNCRJO-PUPMMZHASA-N. The full InChI is InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13+,14-,15-/m0/s1.
What are the key properties of (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one?
(4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one has a molecular weight of 264.32 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one is sourced from PubChem (CID 162914364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).