(1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione

C20H26O3 — CID 162935241

IUPAC(1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
SMILESCC1=C[C@H]2C[C@@H](C)[C@@H]3CC[C@@H](C)[C@@]4(C1)C(=O)C(O)=C(C)C(=O)[C@@]234
InChIInChI=1S/C20H26O3/c1-10-7-14-8-11(2)15-6-5-12(3)19(9-10)18(23)16(21)13(4)17(22)20(14,15)19/h7,11-12,14-15,21H,5-6,8-9H2,1-4H3/t11-,12-,14+,15+,19+,20-/m1/s1
InChIKeyCGNQDBPLJCEZON-LLJSYDRYSA-N
MW314.43 g/mol
LogP4.00
Rot. Bonds

About (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione

(1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione (PubChem CID 162935241) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione.

Molecular Properties

Compound Name(1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
PubChem CID162935241
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
SMILESCC1=C[C@H]2C[C@@H](C)[C@@H]3CC[C@@H](C)[C@@]4(C1)C(=O)C(O)=C(C)C(=O)[C@@]234
InChIInChI=1S/C20H26O3/c1-10-7-14-8-11(2)15-6-5-12(3)19(9-10)18(23)16(21)13(4)17(22)20(14,15)19/h7,11-12,14-15,21H,5-6,8-9H2,1-4H3/t11-,12-,14+,15+,19+,20-/m1/s1
InChIKeyCGNQDBPLJCEZON-LLJSYDRYSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione?
The IUPAC name of (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione (CID 162935241) is (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione.
What is the SMILES notation for (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione?
The canonical SMILES for (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione is CC1=C[C@H]2C[C@@H](C)[C@@H]3CC[C@@H](C)[C@@]4(C1)C(=O)C(O)=C(C)C(=O)[C@@]234.
What is the InChIKey of (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione?
The InChIKey is CGNQDBPLJCEZON-LLJSYDRYSA-N. The full InChI is InChI=1S/C20H26O3/c1-10-7-14-8-11(2)15-6-5-12(3)19(9-10)18(23)16(21)13(4)17(22)20(14,15)19/h7,11-12,14-15,21H,5-6,8-9H2,1-4H3/t11-,12-,14+,15+,19+,20-/m1/s1.
What are the key properties of (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione?
(1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione has a molecular weight of 314.43 g/mol, XLogP of 4.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione is sourced from PubChem (CID 162935241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).