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

C22H28O5 — CID 68967368

IUPAC(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCOc1cc(C=C2C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc(OC)c1OC
InChIInChI=1S/C22H28O5/c1-13-16-7-6-8-19(23)22(16,2)12-15(20(13)24)9-14-10-17(25-3)21(27-5)18(11-14)26-4/h9-11,19,23H,6-8,12H2,1-5H3/t19-,22-/m0/s1
InChIKeyNXPPSOSFERSRQX-UGKGYDQZSA-N
MW372.46 g/mol
LogP3.94
Rot. Bonds4

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

(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68967368) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68967368
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCOc1cc(C=C2C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc(OC)c1OC
InChIInChI=1S/C22H28O5/c1-13-16-7-6-8-19(23)22(16,2)12-15(20(13)24)9-14-10-17(25-3)21(27-5)18(11-14)26-4/h9-11,19,23H,6-8,12H2,1-5H3/t19-,22-/m0/s1
InChIKeyNXPPSOSFERSRQX-UGKGYDQZSA-N
XLogP3.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68967368) is (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is COc1cc(C=C2C[C@@]3(C)C(=C(C)C2=O)CCC[C@@H]3O)cc(OC)c1OC.
What is the InChIKey of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is NXPPSOSFERSRQX-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H28O5/c1-13-16-7-6-8-19(23)22(16,2)12-15(20(13)24)9-14-10-17(25-3)21(27-5)18(11-14)26-4/h9-11,19,23H,6-8,12H2,1-5H3/t19-,22-/m0/s1.
What are the key properties of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 372.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 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-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68967368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).