(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione

C20H26O3 — CID 134879453

IUPAC(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
SMILESCC(C)=C[C@H]1C[C@@H](C)[C@@H]2C=C[C@@H](C)[C@H]3C(=O)C(O)=C(C)C(=O)[C@@]312
InChIInChI=1S/C20H26O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h6-8,11-12,14-16,21H,9H2,1-5H3/t11-,12-,14+,15+,16+,20+/m1/s1
InChIKeyYMAZMANUAGEKBZ-KZLXFRIXSA-N
MW314.43 g/mol
LogP4.02
Rot. Bonds1

About (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione

(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione (PubChem CID 134879453) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione.

Molecular Properties

Compound Name(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
PubChem CID134879453
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
SMILESCC(C)=C[C@H]1C[C@@H](C)[C@@H]2C=C[C@@H](C)[C@H]3C(=O)C(O)=C(C)C(=O)[C@@]312
InChIInChI=1S/C20H26O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h6-8,11-12,14-16,21H,9H2,1-5H3/t11-,12-,14+,15+,16+,20+/m1/s1
InChIKeyYMAZMANUAGEKBZ-KZLXFRIXSA-N
XLogP4.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione?
The IUPAC name of (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione (CID 134879453) is (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione.
What is the SMILES notation for (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione?
The canonical SMILES for (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione is CC(C)=C[C@H]1C[C@@H](C)[C@@H]2C=C[C@@H](C)[C@H]3C(=O)C(O)=C(C)C(=O)[C@@]312.
What is the InChIKey of (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione?
The InChIKey is YMAZMANUAGEKBZ-KZLXFRIXSA-N. The full InChI is InChI=1S/C20H26O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h6-8,11-12,14-16,21H,9H2,1-5H3/t11-,12-,14+,15+,16+,20+/m1/s1.
What are the key properties of (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione?
(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione has a molecular weight of 314.43 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione is sourced from PubChem (CID 134879453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).