(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one

C14H18O3 — CID 57404422

IUPAC(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one
SMILESCC1(C)C=C2C3=C(C(=O)OC3)[C@@](C)(O)C[C@H]2C1
InChIInChI=1S/C14H18O3/c1-13(2)4-8-5-14(3,16)11-10(9(8)6-13)7-17-12(11)15/h6,8,16H,4-5,7H2,1-3H3/t8-,14+/m1/s1
InChIKeyOJRWXMRIJUQTIK-CLAHSXSESA-N
MW234.29 g/mol
LogP1.97
Rot. Bonds

About (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one

(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one (PubChem CID 57404422) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one
PubChem CID57404422
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one
SMILESCC1(C)C=C2C3=C(C(=O)OC3)[C@@](C)(O)C[C@H]2C1
InChIInChI=1S/C14H18O3/c1-13(2)4-8-5-14(3,16)11-10(9(8)6-13)7-17-12(11)15/h6,8,16H,4-5,7H2,1-3H3/t8-,14+/m1/s1
InChIKeyOJRWXMRIJUQTIK-CLAHSXSESA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one?
The IUPAC name of (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one (CID 57404422) is (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one.
What is the SMILES notation for (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one?
The canonical SMILES for (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one is CC1(C)C=C2C3=C(C(=O)OC3)[C@@](C)(O)C[C@H]2C1.
What is the InChIKey of (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one?
The InChIKey is OJRWXMRIJUQTIK-CLAHSXSESA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2)4-8-5-14(3,16)11-10(9(8)6-13)7-17-12(11)15/h6,8,16H,4-5,7H2,1-3H3/t8-,14+/m1/s1.
What are the key properties of (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one?
(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one has a molecular weight of 234.29 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one is sourced from PubChem (CID 57404422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).