(5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione

C14H18O4 — CID 156580844

IUPAC(5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione
SMILESC[C@@H]1C(=O)C2=C(COC2=O)[C@@H]2C[C@@](C)(CO)C[C@H]12
InChIInChI=1S/C14H18O4/c1-7-8-3-14(2,6-15)4-9(8)10-5-18-13(17)11(10)12(7)16/h7-9,15H,3-6H2,1-2H3/t7-,8+,9+,14-/m0/s1
InChIKeyJCQXXTVVCKLVHP-HZFYHNGZSA-N
MW250.29 g/mol
LogP1.08
Rot. Bonds1

About (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione

(5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione (PubChem CID 156580844) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione.

Molecular Properties

Compound Name(5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione
PubChem CID156580844
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione
SMILESC[C@@H]1C(=O)C2=C(COC2=O)[C@@H]2C[C@@](C)(CO)C[C@H]12
InChIInChI=1S/C14H18O4/c1-7-8-3-14(2,6-15)4-9(8)10-5-18-13(17)11(10)12(7)16/h7-9,15H,3-6H2,1-2H3/t7-,8+,9+,14-/m0/s1
InChIKeyJCQXXTVVCKLVHP-HZFYHNGZSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione?
The IUPAC name of (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione (CID 156580844) is (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione.
What is the SMILES notation for (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione?
The canonical SMILES for (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione is C[C@@H]1C(=O)C2=C(COC2=O)[C@@H]2C[C@@](C)(CO)C[C@H]12.
What is the InChIKey of (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione?
The InChIKey is JCQXXTVVCKLVHP-HZFYHNGZSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-8-3-14(2,6-15)4-9(8)10-5-18-13(17)11(10)12(7)16/h7-9,15H,3-6H2,1-2H3/t7-,8+,9+,14-/m0/s1.
What are the key properties of (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione?
(5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione has a molecular weight of 250.29 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,7S,8aR)-7-(hydroxymethyl)-5,7-dimethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3,4-dione is sourced from PubChem (CID 156580844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).