(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C19H22O5 — CID 91229998

IUPAC(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(O)c(O)c2O)C1=O
InChIInChI=1S/C19H22O5/c1-10-13-4-3-5-15(21)19(13,2)9-12(16(10)22)8-11-6-7-14(20)18(24)17(11)23/h6-8,15,20-21,23-24H,3-5,9H2,1-2H3/t15-,19-/m0/s1
InChIKeyZLBTZWRCTZEXBF-KXBFYZLASA-N
MW330.38 g/mol
LogP3.03
Rot. Bonds1

About (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 91229998) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID91229998
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(O)c(O)c2O)C1=O
InChIInChI=1S/C19H22O5/c1-10-13-4-3-5-15(21)19(13,2)9-12(16(10)22)8-11-6-7-14(20)18(24)17(11)23/h6-8,15,20-21,23-24H,3-5,9H2,1-2H3/t15-,19-/m0/s1
InChIKeyZLBTZWRCTZEXBF-KXBFYZLASA-N
XLogP3.03
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 91229998) is (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)CC(=Cc2ccc(O)c(O)c2O)C1=O.
What is the InChIKey of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is ZLBTZWRCTZEXBF-KXBFYZLASA-N. The full InChI is InChI=1S/C19H22O5/c1-10-13-4-3-5-15(21)19(13,2)9-12(16(10)22)8-11-6-7-14(20)18(24)17(11)23/h6-8,15,20-21,23-24H,3-5,9H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 330.38 g/mol, XLogP of 3.03, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 91229998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).