(E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal

C21H28O4 — CID 73355414

IUPAC(E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal
SMILESC/C(C=O)=C\CC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3
InChIInChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,12,14,17-18,23H,4,6-8,10-11H2,1-3H3/b13-5+/t14-,17+,18-,21-/m1/s1
InChIKeyGDLZVHXDIRSIJQ-HCDUGCIISA-N
MW344.45 g/mol
LogP3.65
Rot. Bonds5

About (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal

(E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal (PubChem CID 73355414) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal.

Molecular Properties

Compound Name(E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal
PubChem CID73355414
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal
SMILESC/C(C=O)=C\CC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3
InChIInChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,12,14,17-18,23H,4,6-8,10-11H2,1-3H3/b13-5+/t14-,17+,18-,21-/m1/s1
InChIKeyGDLZVHXDIRSIJQ-HCDUGCIISA-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 (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal?
The IUPAC name of (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal (CID 73355414) is (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal.
What is the SMILES notation for (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal?
The canonical SMILES for (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal is C/C(C=O)=C\CC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3.
What is the InChIKey of (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal?
The InChIKey is GDLZVHXDIRSIJQ-HCDUGCIISA-N. The full InChI is InChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,12,14,17-18,23H,4,6-8,10-11H2,1-3H3/b13-5+/t14-,17+,18-,21-/m1/s1.
What are the key properties of (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal?
(E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal 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 (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal is sourced from PubChem (CID 73355414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).