(4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one

C14H18O2 — CID 14164939

IUPAC(4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one
SMILESC[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12C
InChIInChI=1S/C14H18O2/c1-9-4-6-13(2)12(15)10-5-7-16-11(10)8-14(9,13)3/h5,7,9H,4,6,8H2,1-3H3/t9-,13+,14+/m1/s1
InChIKeyCSUSIQBEPMPDCP-IIMNLJJBSA-N
MW218.30 g/mol
LogP3.46
Rot. Bonds

About (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one

(4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one (PubChem CID 14164939) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one.

Molecular Properties

Compound Name(4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one
PubChem CID14164939
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one
SMILESC[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12C
InChIInChI=1S/C14H18O2/c1-9-4-6-13(2)12(15)10-5-7-16-11(10)8-14(9,13)3/h5,7,9H,4,6,8H2,1-3H3/t9-,13+,14+/m1/s1
InChIKeyCSUSIQBEPMPDCP-IIMNLJJBSA-N
XLogP3.46
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one?
The IUPAC name of (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one (CID 14164939) is (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one.
What is the SMILES notation for (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one?
The canonical SMILES for (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one is C[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12C.
What is the InChIKey of (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one?
The InChIKey is CSUSIQBEPMPDCP-IIMNLJJBSA-N. The full InChI is InChI=1S/C14H18O2/c1-9-4-6-13(2)12(15)10-5-7-16-11(10)8-14(9,13)3/h5,7,9H,4,6,8H2,1-3H3/t9-,13+,14+/m1/s1.
What are the key properties of (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one?
(4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one has a molecular weight of 218.30 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-4a,7,7a-trimethyl-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-one is sourced from PubChem (CID 14164939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).