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

C19H24O5 — CID 87636854

IUPAC(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1C(=O)/C(=C/c2ccc(O)c(O)c2O)C[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H24O5/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/h6-8,10,13,15,20-21,23-24H,3-5,9H2,1-2H3/b12-8+/t10?,13?,15-,19-/m0/s1
InChIKeyFJEGSVFHNFOSBW-CYSXHOEMSA-N
MW332.40 g/mol
LogP2.96
Rot. Bonds1

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

(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 87636854) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID87636854
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1C(=O)/C(=C/c2ccc(O)c(O)c2O)C[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H24O5/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/h6-8,10,13,15,20-21,23-24H,3-5,9H2,1-2H3/b12-8+/t10?,13?,15-,19-/m0/s1
InChIKeyFJEGSVFHNFOSBW-CYSXHOEMSA-N
XLogP2.96
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.96
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 (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 87636854) is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CC1C(=O)/C(=C/c2ccc(O)c(O)c2O)C[C@@]2(C)C1CCC[C@@H]2O.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is FJEGSVFHNFOSBW-CYSXHOEMSA-N. The full InChI is InChI=1S/C19H24O5/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/h6-8,10,13,15,20-21,23-24H,3-5,9H2,1-2H3/b12-8+/t10?,13?,15-,19-/m0/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 332.40 g/mol, XLogP of 2.96, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(2,3,4-trihydroxyphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 87636854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).