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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one

C29H35NO4 — CID 71614512

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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC)c1=O
InChIInChI=1S/C29H35NO4/c1-5-7-22-23-14-17(3)8-13-21(23)18(4)15-24(22)27(32)26-28(33)25(16-30(6-2)29(26)34)19-9-11-20(31)12-10-19/h5,7,9-12,15-17,21-24,31,33H,6,8,13-14H2,1-4H3/b7-5+/t17-,21+,22+,23-,24+/m0/s1
InChIKeyUJDGHDAEORCFPO-HIYAZWCSSA-N
MW461.60 g/mol
LogP5.95
Rot. Bonds5

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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one (PubChem CID 71614512) has the molecular formula C29H35NO4 and a molecular weight of 461.60 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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one
PubChem CID71614512
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC)c1=O
InChIInChI=1S/C29H35NO4/c1-5-7-22-23-14-17(3)8-13-21(23)18(4)15-24(22)27(32)26-28(33)25(16-30(6-2)29(26)34)19-9-11-20(31)12-10-19/h5,7,9-12,15-17,21-24,31,33H,6,8,13-14H2,1-4H3/b7-5+/t17-,21+,22+,23-,24+/m0/s1
InChIKeyUJDGHDAEORCFPO-HIYAZWCSSA-N
XLogP5.95
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.95
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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one (CID 71614512) 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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one is C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC)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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one?
The InChIKey is UJDGHDAEORCFPO-HIYAZWCSSA-N. The full InChI is InChI=1S/C29H35NO4/c1-5-7-22-23-14-17(3)8-13-21(23)18(4)15-24(22)27(32)26-28(33)25(16-30(6-2)29(26)34)19-9-11-20(31)12-10-19/h5,7,9-12,15-17,21-24,31,33H,6,8,13-14H2,1-4H3/b7-5+/t17-,21+,22+,23-,24+/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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one has a molecular weight of 461.60 g/mol, XLogP of 5.95, 5 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]-1-ethyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2-one is sourced from PubChem (CID 71614512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).