(4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one

C15H18O4 — CID 146683290

IUPAC(4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one
SMILESCC1(C)C=C2C(=O)c3coc(CO)c3[C@@](C)(O)[C@H]2C1
InChIInChI=1S/C15H18O4/c1-14(2)4-8-10(5-14)15(3,18)12-9(13(8)17)7-19-11(12)6-16/h4,7,10,16,18H,5-6H2,1-3H3/t10-,15-/m0/s1
InChIKeyCHIBXJRTOJPNMM-BONVTDFDSA-N
MW262.31 g/mol
LogP2.15
Rot. Bonds1

About (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one

(4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one (PubChem CID 146683290) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one.

Molecular Properties

Compound Name(4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one
PubChem CID146683290
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one
SMILESCC1(C)C=C2C(=O)c3coc(CO)c3[C@@](C)(O)[C@H]2C1
InChIInChI=1S/C15H18O4/c1-14(2)4-8-10(5-14)15(3,18)12-9(13(8)17)7-19-11(12)6-16/h4,7,10,16,18H,5-6H2,1-3H3/t10-,15-/m0/s1
InChIKeyCHIBXJRTOJPNMM-BONVTDFDSA-N
XLogP2.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one?
The IUPAC name of (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one (CID 146683290) is (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one.
What is the SMILES notation for (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one?
The canonical SMILES for (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one is CC1(C)C=C2C(=O)c3coc(CO)c3[C@@](C)(O)[C@H]2C1.
What is the InChIKey of (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one?
The InChIKey is CHIBXJRTOJPNMM-BONVTDFDSA-N. The full InChI is InChI=1S/C15H18O4/c1-14(2)4-8-10(5-14)15(3,18)12-9(13(8)17)7-19-11(12)6-16/h4,7,10,16,18H,5-6H2,1-3H3/t10-,15-/m0/s1.
What are the key properties of (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one?
(4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one has a molecular weight of 262.31 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one is sourced from PubChem (CID 146683290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).