(4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one

C15H22O4 — CID 25194989

IUPAC(4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one
SMILESCC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1
InChIInChI=1S/C15H22O4/c1-14(2)4-8-10(5-14)15(3,7-16)11-9(12(8)17)6-19-13(11)18/h8,10,12,16-17H,4-7H2,1-3H3/t8-,10+,12+,15-/m1/s1
InChIKeyPPOQVDUBGKZVGB-RNLHFVIUSA-N
MW266.34 g/mol
LogP1.27
Rot. Bonds1

About (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one

(4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one (PubChem CID 25194989) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one
PubChem CID25194989
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one
SMILESCC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1
InChIInChI=1S/C15H22O4/c1-14(2)4-8-10(5-14)15(3,7-16)11-9(12(8)17)6-19-13(11)18/h8,10,12,16-17H,4-7H2,1-3H3/t8-,10+,12+,15-/m1/s1
InChIKeyPPOQVDUBGKZVGB-RNLHFVIUSA-N
XLogP1.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one?
The IUPAC name of (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one (CID 25194989) is (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one.
What is the SMILES notation for (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one?
The canonical SMILES for (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one is CC1(C)C[C@H]2[C@H](O)C3=C(C(=O)OC3)[C@](C)(CO)[C@H]2C1.
What is the InChIKey of (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one?
The InChIKey is PPOQVDUBGKZVGB-RNLHFVIUSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2)4-8-10(5-14)15(3,7-16)11-9(12(8)17)6-19-13(11)18/h8,10,12,16-17H,4-7H2,1-3H3/t8-,10+,12+,15-/m1/s1.
What are the key properties of (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one?
(4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one is sourced from PubChem (CID 25194989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).