(2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione

C23H20O3 — CID 102575274

IUPAC(2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione
SMILESC[C@]1(O)C(=O)C2C34CCc5ccccc5-c5cccc(c53)C1C(=O)[C@]24C
InChIInChI=1S/C23H20O3/c1-21-18-20(25)22(2,26)17(19(21)24)15-9-5-8-14-13-7-4-3-6-12(13)10-11-23(18,21)16(14)15/h3-9,17-18,26H,10-11H2,1-2H3/t17?,18?,21-,22+,23?/m0/s1
InChIKeyVHUVLHNZLVYYCM-UFRZXGROSA-N
MW344.41 g/mol
LogP3.17
Rot. Bonds

About (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione

(2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione (PubChem CID 102575274) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione.

Molecular Properties

Compound Name(2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione
PubChem CID102575274
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name(2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione
SMILESC[C@]1(O)C(=O)C2C34CCc5ccccc5-c5cccc(c53)C1C(=O)[C@]24C
InChIInChI=1S/C23H20O3/c1-21-18-20(25)22(2,26)17(19(21)24)15-9-5-8-14-13-7-4-3-6-12(13)10-11-23(18,21)16(14)15/h3-9,17-18,26H,10-11H2,1-2H3/t17?,18?,21-,22+,23?/m0/s1
InChIKeyVHUVLHNZLVYYCM-UFRZXGROSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione?
The IUPAC name of (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione (CID 102575274) is (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione.
What is the SMILES notation for (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione?
The canonical SMILES for (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione is C[C@]1(O)C(=O)C2C34CCc5ccccc5-c5cccc(c53)C1C(=O)[C@]24C.
What is the InChIKey of (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione?
The InChIKey is VHUVLHNZLVYYCM-UFRZXGROSA-N. The full InChI is InChI=1S/C23H20O3/c1-21-18-20(25)22(2,26)17(19(21)24)15-9-5-8-14-13-7-4-3-6-12(13)10-11-23(18,21)16(14)15/h3-9,17-18,26H,10-11H2,1-2H3/t17?,18?,21-,22+,23?/m0/s1.
What are the key properties of (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione?
(2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione has a molecular weight of 344.41 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-hydroxy-2,5-dimethylhexacyclo[9.8.1.12,6.01,3.07,20.012,17]henicosa-7,9,11(20),12,14,16-hexaene-4,21-dione is sourced from PubChem (CID 102575274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).