(2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione

C20H24O4 — CID 164615574

IUPAC(2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(C[C@H](C4=CCOC4=O)C3)C(=O)C[C@@H]12
InChIInChI=1S/C20H24O4/c1-19(2)16-10-15(21)13-8-11(12-5-7-24-18(12)23)9-14(13)20(16,3)6-4-17(19)22/h5,11,16H,4,6-10H2,1-3H3/t11-,16-,20+/m0/s1
InChIKeyFPGSYRLSLNWAPP-XITNVPRNSA-N
MW328.41 g/mol
LogP3.16
Rot. Bonds1

About (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione

(2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione (PubChem CID 164615574) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione.

Molecular Properties

Compound Name(2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione
PubChem CID164615574
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(C[C@H](C4=CCOC4=O)C3)C(=O)C[C@@H]12
InChIInChI=1S/C20H24O4/c1-19(2)16-10-15(21)13-8-11(12-5-7-24-18(12)23)9-14(13)20(16,3)6-4-17(19)22/h5,11,16H,4,6-10H2,1-3H3/t11-,16-,20+/m0/s1
InChIKeyFPGSYRLSLNWAPP-XITNVPRNSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione?
The IUPAC name of (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione (CID 164615574) is (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione.
What is the SMILES notation for (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione?
The canonical SMILES for (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione is CC1(C)C(=O)CC[C@]2(C)C3=C(C[C@H](C4=CCOC4=O)C3)C(=O)C[C@@H]12.
What is the InChIKey of (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione?
The InChIKey is FPGSYRLSLNWAPP-XITNVPRNSA-N. The full InChI is InChI=1S/C20H24O4/c1-19(2)16-10-15(21)13-8-11(12-5-7-24-18(12)23)9-14(13)20(16,3)6-4-17(19)22/h5,11,16H,4,6-10H2,1-3H3/t11-,16-,20+/m0/s1.
What are the key properties of (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione?
(2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione has a molecular weight of 328.41 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5aR,9aS)-6,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,3,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-4,7-dione is sourced from PubChem (CID 164615574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).