3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

C24H27NO4 — CID 71665575

IUPAC3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESC[C@@H]1CC[C@H]2[C@H](C(=O)c3c(O)c(-c4ccc(O)cc4)c[nH]c3=O)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C24H27NO4/c1-13-3-10-18-16(11-13)5-4-14(2)20(18)23(28)21-22(27)19(12-25-24(21)29)15-6-8-17(26)9-7-15/h4-9,12-14,16,18,20,26H,3,10-11H2,1-2H3,(H2,25,27,29)/t13-,14-,16-,18-,20-/m1/s1
InChIKeyDONHJHODAKWCJS-SUQJSZPNSA-N
MW393.48 g/mol
LogP4.51
Rot. Bonds3

About 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one (PubChem CID 71665575) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
PubChem CID71665575
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESC[C@@H]1CC[C@H]2[C@H](C(=O)c3c(O)c(-c4ccc(O)cc4)c[nH]c3=O)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C24H27NO4/c1-13-3-10-18-16(11-13)5-4-14(2)20(18)23(28)21-22(27)19(12-25-24(21)29)15-6-8-17(26)9-7-15/h4-9,12-14,16,18,20,26H,3,10-11H2,1-2H3,(H2,25,27,29)/t13-,14-,16-,18-,20-/m1/s1
InChIKeyDONHJHODAKWCJS-SUQJSZPNSA-N
XLogP4.51
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The IUPAC name of 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one (CID 71665575) is 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one is C[C@@H]1CC[C@H]2[C@H](C(=O)c3c(O)c(-c4ccc(O)cc4)c[nH]c3=O)[C@H](C)C=C[C@@H]2C1.
What is the InChIKey of 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The InChIKey is DONHJHODAKWCJS-SUQJSZPNSA-N. The full InChI is InChI=1S/C24H27NO4/c1-13-3-10-18-16(11-13)5-4-14(2)20(18)23(28)21-22(27)19(12-25-24(21)29)15-6-8-17(26)9-7-15/h4-9,12-14,16,18,20,26H,3,10-11H2,1-2H3,(H2,25,27,29)/t13-,14-,16-,18-,20-/m1/s1.
What are the key properties of 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one has a molecular weight of 393.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 71665575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).