(2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal

C21H28O4 — CID 156582503

IUPAC(2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal
SMILESC=C(CC/C=C(\C)C=O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O
InChIInChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h5,12,15,17,19,24H,2,4,6-11H2,1,3H3/b13-5+/t15-,17-,19-,21+/m0/s1
InChIKeyDTVPHIYLZBPTMK-MWFANUIRSA-N
MW344.45 g/mol
LogP3.65
Rot. Bonds5

About (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal

(2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal (PubChem CID 156582503) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal.

Molecular Properties

Compound Name(2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal
PubChem CID156582503
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal
SMILESC=C(CC/C=C(\C)C=O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O
InChIInChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h5,12,15,17,19,24H,2,4,6-11H2,1,3H3/b13-5+/t15-,17-,19-,21+/m0/s1
InChIKeyDTVPHIYLZBPTMK-MWFANUIRSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal?
The IUPAC name of (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal (CID 156582503) is (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal.
What is the SMILES notation for (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal?
The canonical SMILES for (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal is C=C(CC/C=C(\C)C=O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O.
What is the InChIKey of (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal?
The InChIKey is DTVPHIYLZBPTMK-MWFANUIRSA-N. The full InChI is InChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h5,12,15,17,19,24H,2,4,6-11H2,1,3H3/b13-5+/t15-,17-,19-,21+/m0/s1.
What are the key properties of (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal?
(2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal has a molecular weight of 344.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(1R,3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-1-yl]-2-methylhepta-2,6-dienal is sourced from PubChem (CID 156582503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).