(4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one

C19H26O3 — CID 125180728

IUPAC(4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one
SMILESCOc1cccc(CC[C@]2(O)CCC[C@H]3C(=O)CCC[C@H]32)c1
InChIInChI=1S/C19H26O3/c1-22-15-6-2-5-14(13-15)10-12-19(21)11-4-7-16-17(19)8-3-9-18(16)20/h2,5-6,13,16-17,21H,3-4,7-12H2,1H3/t16-,17-,19-/m1/s1
InChIKeyQLIZPHPPXPDWAL-ZHALLVOQSA-N
MW302.41 g/mol
LogP3.53
Rot. Bonds4

About (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one

(4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 125180728) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID125180728
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one
SMILESCOc1cccc(CC[C@]2(O)CCC[C@H]3C(=O)CCC[C@H]32)c1
InChIInChI=1S/C19H26O3/c1-22-15-6-2-5-14(13-15)10-12-19(21)11-4-7-16-17(19)8-3-9-18(16)20/h2,5-6,13,16-17,21H,3-4,7-12H2,1H3/t16-,17-,19-/m1/s1
InChIKeyQLIZPHPPXPDWAL-ZHALLVOQSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one with MolForge

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Related Compounds

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1-[2-(3-methoxyphenyl)ethyl]cyclohexane-1-carbaldehyde
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2-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
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CID 58065884
methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate
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CID 175477899
6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one (CID 125180728) is (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one is COc1cccc(CC[C@]2(O)CCC[C@H]3C(=O)CCC[C@H]32)c1.
What is the InChIKey of (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is QLIZPHPPXPDWAL-ZHALLVOQSA-N. The full InChI is InChI=1S/C19H26O3/c1-22-15-6-2-5-14(13-15)10-12-19(21)11-4-7-16-17(19)8-3-9-18(16)20/h2,5-6,13,16-17,21H,3-4,7-12H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one?
(4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 302.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 125180728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).