3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one

C30H35NO4 — CID 71614514

IUPAC3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one
SMILESC=CCn1cc(-c2ccc(O)cc2)c(O)c(C(=O)[C@@H]2C=C(C)[C@H]3CC[C@H](C)C[C@@H]3[C@H]2/C=C/C)c1=O
InChIInChI=1S/C30H35NO4/c1-5-7-23-24-15-18(3)8-13-22(24)19(4)16-25(23)28(33)27-29(34)26(17-31(14-6-2)30(27)35)20-9-11-21(32)12-10-20/h5-7,9-12,16-18,22-25,32,34H,2,8,13-15H2,1,3-4H3/b7-5+/t18-,22+,23+,24-,25+/m0/s1
InChIKeyIJFGORNWUNJUMI-HPYAZCGVSA-N
MW473.61 g/mol
LogP6.12
Rot. Bonds6

About 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one

3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one (PubChem CID 71614514) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one.

Molecular Properties

Compound Name3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one
PubChem CID71614514
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one
SMILESC=CCn1cc(-c2ccc(O)cc2)c(O)c(C(=O)[C@@H]2C=C(C)[C@H]3CC[C@H](C)C[C@@H]3[C@H]2/C=C/C)c1=O
InChIInChI=1S/C30H35NO4/c1-5-7-23-24-15-18(3)8-13-22(24)19(4)16-25(23)28(33)27-29(34)26(17-31(14-6-2)30(27)35)20-9-11-21(32)12-10-20/h5-7,9-12,16-18,22-25,32,34H,2,8,13-15H2,1,3-4H3/b7-5+/t18-,22+,23+,24-,25+/m0/s1
InChIKeyIJFGORNWUNJUMI-HPYAZCGVSA-N
XLogP6.12
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one?
The IUPAC name of 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one (CID 71614514) is 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one.
What is the SMILES notation for 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one?
The canonical SMILES for 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one is C=CCn1cc(-c2ccc(O)cc2)c(O)c(C(=O)[C@@H]2C=C(C)[C@H]3CC[C@H](C)C[C@@H]3[C@H]2/C=C/C)c1=O.
What is the InChIKey of 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one?
The InChIKey is IJFGORNWUNJUMI-HPYAZCGVSA-N. The full InChI is InChI=1S/C30H35NO4/c1-5-7-23-24-15-18(3)8-13-22(24)19(4)16-25(23)28(33)27-29(34)26(17-31(14-6-2)30(27)35)20-9-11-21(32)12-10-20/h5-7,9-12,16-18,22-25,32,34H,2,8,13-15H2,1,3-4H3/b7-5+/t18-,22+,23+,24-,25+/m0/s1.
What are the key properties of 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one?
3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one has a molecular weight of 473.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1-prop-2-enylpyridin-2-one is sourced from PubChem (CID 71614514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).