(3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione

C15H18O4 — CID 42636912

IUPAC(3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione
SMILESCC1=C2C3=C(C(=O)C[C@@H](C)C3)[C@@H](C)C[C@]2(O)OC1=O
InChIInChI=1S/C15H18O4/c1-7-4-10-12(11(16)5-7)8(2)6-15(18)13(10)9(3)14(17)19-15/h7-8,18H,4-6H2,1-3H3/t7-,8-,15-/m0/s1
InChIKeyGOVDXHQBFLNYLG-VQLIFVOLSA-N
MW262.30 g/mol
LogP1.88
Rot. Bonds

About (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione

(3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione (PubChem CID 42636912) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione
PubChem CID42636912
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione
SMILESCC1=C2C3=C(C(=O)C[C@@H](C)C3)[C@@H](C)C[C@]2(O)OC1=O
InChIInChI=1S/C15H18O4/c1-7-4-10-12(11(16)5-7)8(2)6-15(18)13(10)9(3)14(17)19-15/h7-8,18H,4-6H2,1-3H3/t7-,8-,15-/m0/s1
InChIKeyGOVDXHQBFLNYLG-VQLIFVOLSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione?
The IUPAC name of (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione (CID 42636912) is (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione.
What is the SMILES notation for (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione?
The canonical SMILES for (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione is CC1=C2C3=C(C(=O)C[C@@H](C)C3)[C@@H](C)C[C@]2(O)OC1=O.
What is the InChIKey of (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione?
The InChIKey is GOVDXHQBFLNYLG-VQLIFVOLSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-4-10-12(11(16)5-7)8(2)6-15(18)13(10)9(3)14(17)19-15/h7-8,18H,4-6H2,1-3H3/t7-,8-,15-/m0/s1.
What are the key properties of (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione?
(3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione has a molecular weight of 262.30 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione is sourced from PubChem (CID 42636912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).