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

C27H31NO5 — CID 56837326

IUPAC3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](CO)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIInChI=1S/C27H31NO5/c1-3-4-20-21-12-16(14-29)5-10-19(21)15(2)11-22(20)25(31)24-26(32)23(13-28-27(24)33)17-6-8-18(30)9-7-17/h3-4,6-9,11,13,16,19-22,29-30H,5,10,12,14H2,1-2H3,(H2,28,32,33)/b4-3+/t16-,19+,20+,21-,22+/m0/s1
InChIKeyOGVXCQFDLWNWTO-BEJQUAOBSA-N
MW449.55 g/mol
LogP4.43
Rot. Bonds5

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

3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one (PubChem CID 56837326) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
PubChem CID56837326
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](CO)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIInChI=1S/C27H31NO5/c1-3-4-20-21-12-16(14-29)5-10-19(21)15(2)11-22(20)25(31)24-26(32)23(13-28-27(24)33)17-6-8-18(30)9-7-17/h3-4,6-9,11,13,16,19-22,29-30H,5,10,12,14H2,1-2H3,(H2,28,32,33)/b4-3+/t16-,19+,20+,21-,22+/m0/s1
InChIKeyOGVXCQFDLWNWTO-BEJQUAOBSA-N
XLogP4.43
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.43
H-Bond Donors ≤ 54
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)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The IUPAC name of 3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one (CID 56837326) is 3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one is C/C=C/[C@@H]1[C@H]2C[C@@H](CO)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O.
What is the InChIKey of 3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
The InChIKey is OGVXCQFDLWNWTO-BEJQUAOBSA-N. The full InChI is InChI=1S/C27H31NO5/c1-3-4-20-21-12-16(14-29)5-10-19(21)15(2)11-22(20)25(31)24-26(32)23(13-28-27(24)33)17-6-8-18(30)9-7-17/h3-4,6-9,11,13,16,19-22,29-30H,5,10,12,14H2,1-2H3,(H2,28,32,33)/b4-3+/t16-,19+,20+,21-,22+/m0/s1.
What are the key properties of 3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one?
3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one has a molecular weight of 449.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4aS,7S,8aR)-7-(hydroxymethyl)-4-methyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 56837326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).