(1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione

C19H28O4 — CID 44537411

IUPAC(1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione
SMILESCC1=CCC(C)(C)C(=O)CC/C=C/[C@H]2[C@H](O)[C@@H](C)C[C@]2(O)C1=O
InChIInChI=1S/C19H28O4/c1-12-9-10-18(3,4)15(20)8-6-5-7-14-16(21)13(2)11-19(14,23)17(12)22/h5,7,9,13-14,16,21,23H,6,8,10-11H2,1-4H3/b7-5+,12-9?/t13-,14-,16+,19+/m0/s1
InChIKeyYKMYUCYSFUZKHG-SDXFPLFLSA-N
MW320.43 g/mol
LogP2.59
Rot. Bonds

About (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione

(1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione (PubChem CID 44537411) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione.

Molecular Properties

Compound Name(1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione
PubChem CID44537411
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione
SMILESCC1=CCC(C)(C)C(=O)CC/C=C/[C@H]2[C@H](O)[C@@H](C)C[C@]2(O)C1=O
InChIInChI=1S/C19H28O4/c1-12-9-10-18(3,4)15(20)8-6-5-7-14-16(21)13(2)11-19(14,23)17(12)22/h5,7,9,13-14,16,21,23H,6,8,10-11H2,1-4H3/b7-5+,12-9?/t13-,14-,16+,19+/m0/s1
InChIKeyYKMYUCYSFUZKHG-SDXFPLFLSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione?
The IUPAC name of (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione (CID 44537411) is (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione.
What is the SMILES notation for (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione?
The canonical SMILES for (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione is CC1=CCC(C)(C)C(=O)CC/C=C/[C@H]2[C@H](O)[C@@H](C)C[C@]2(O)C1=O.
What is the InChIKey of (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione?
The InChIKey is YKMYUCYSFUZKHG-SDXFPLFLSA-N. The full InChI is InChI=1S/C19H28O4/c1-12-9-10-18(3,4)15(20)8-6-5-7-14-16(21)13(2)11-19(14,23)17(12)22/h5,7,9,13-14,16,21,23H,6,8,10-11H2,1-4H3/b7-5+,12-9?/t13-,14-,16+,19+/m0/s1.
What are the key properties of (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione?
(1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione has a molecular weight of 320.43 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione is sourced from PubChem (CID 44537411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).