[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone

C23H34O4 — CID 90280694

IUPAC[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)[C@H]2[C@@H](C)[C@H](O)C[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C23H34O4/c1-14-18(24)13-19-22(2,3)8-7-9-23(19,4)20(14)21(25)15-10-16(26-5)12-17(11-15)27-6/h10-12,14,18-20,24H,7-9,13H2,1-6H3/t14-,18+,19-,20+,23-/m0/s1
InChIKeyNVWINSLPDRWUTN-AZSTXNOHSA-N
MW374.52 g/mol
LogP4.74
Rot. Bonds4

About [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone

[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 90280694) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID90280694
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)[C@H]2[C@@H](C)[C@H](O)C[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C23H34O4/c1-14-18(24)13-19-22(2,3)8-7-9-23(19,4)20(14)21(25)15-10-16(26-5)12-17(11-15)27-6/h10-12,14,18-20,24H,7-9,13H2,1-6H3/t14-,18+,19-,20+,23-/m0/s1
InChIKeyNVWINSLPDRWUTN-AZSTXNOHSA-N
XLogP4.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 90280694) is [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)[C@H]2[C@@H](C)[C@H](O)C[C@H]3C(C)(C)CCC[C@]23C)c1.
What is the InChIKey of [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is NVWINSLPDRWUTN-AZSTXNOHSA-N. The full InChI is InChI=1S/C23H34O4/c1-14-18(24)13-19-22(2,3)8-7-9-23(19,4)20(14)21(25)15-10-16(26-5)12-17(11-15)27-6/h10-12,14,18-20,24H,7-9,13H2,1-6H3/t14-,18+,19-,20+,23-/m0/s1.
What are the key properties of [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?
[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 374.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 90280694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).