(4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione

C15H16O4 — CID 163049634

IUPAC(4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione
SMILESCC1=C2C[C@@]3(C)C(=C[C@@]2(O)OC1=O)C=CC(=O)[C@@H]3C
InChIInChI=1S/C15H16O4/c1-8-11-7-14(3)9(2)12(16)5-4-10(14)6-15(11,18)19-13(8)17/h4-6,9,18H,7H2,1-3H3/t9-,14+,15+/m0/s1
InChIKeyKCJJMMITMIZHFI-TZTCFGBESA-N
MW260.29 g/mol
LogP1.66
Rot. Bonds

About (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione

(4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione (PubChem CID 163049634) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione
PubChem CID163049634
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione
SMILESCC1=C2C[C@@]3(C)C(=C[C@@]2(O)OC1=O)C=CC(=O)[C@@H]3C
InChIInChI=1S/C15H16O4/c1-8-11-7-14(3)9(2)12(16)5-4-10(14)6-15(11,18)19-13(8)17/h4-6,9,18H,7H2,1-3H3/t9-,14+,15+/m0/s1
InChIKeyKCJJMMITMIZHFI-TZTCFGBESA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione?
The IUPAC name of (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione (CID 163049634) is (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione.
What is the SMILES notation for (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione?
The canonical SMILES for (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione is CC1=C2C[C@@]3(C)C(=C[C@@]2(O)OC1=O)C=CC(=O)[C@@H]3C.
What is the InChIKey of (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione?
The InChIKey is KCJJMMITMIZHFI-TZTCFGBESA-N. The full InChI is InChI=1S/C15H16O4/c1-8-11-7-14(3)9(2)12(16)5-4-10(14)6-15(11,18)19-13(8)17/h4-6,9,18H,7H2,1-3H3/t9-,14+,15+/m0/s1.
What are the key properties of (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione?
(4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione has a molecular weight of 260.29 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione is sourced from PubChem (CID 163049634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).