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

C23H34O4 — CID 144667510

IUPAC[(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)[C@H]2C[C@@H](CO)CC3C(C)(C)CCC[C@@]32C)c1
InChIInChI=1S/C23H34O4/c1-22(2)7-6-8-23(3)19(9-15(14-24)10-20(22)23)21(25)16-11-17(26-4)13-18(12-16)27-5/h11-13,15,19-20,24H,6-10,14H2,1-5H3/t15-,19-,20?,23-/m1/s1
InChIKeyZBQCBJCBZRSXKJ-NBASKJDMSA-N
MW374.52 g/mol
LogP4.74
Rot. Bonds5

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

[(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 144667510) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID144667510
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)[C@H]2C[C@@H](CO)CC3C(C)(C)CCC[C@@]32C)c1
InChIInChI=1S/C23H34O4/c1-22(2)7-6-8-23(3)19(9-15(14-24)10-20(22)23)21(25)16-11-17(26-4)13-18(12-16)27-5/h11-13,15,19-20,24H,6-10,14H2,1-5H3/t15-,19-,20?,23-/m1/s1
InChIKeyZBQCBJCBZRSXKJ-NBASKJDMSA-N
XLogP4.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone with MolForge

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Related Compounds

(3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane
CID 144667461
[(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
[(1S,2R,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 134605729
[(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 144667524
[2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 123975302
[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-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;methane
CID 160960065
N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide
CID 90280737
[(1S,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 90280497
[(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 90280498
6-azaspiro[2.5]octan-2-yl-(3,5-dimethoxyphenyl)methanone
CID 116573137
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenyl)-hydroxymethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 70676508
(7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene
CID 144667551

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 144667510) is [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)[C@H]2C[C@@H](CO)CC3C(C)(C)CCC[C@@]32C)c1.
What is the InChIKey of [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is ZBQCBJCBZRSXKJ-NBASKJDMSA-N. The full InChI is InChI=1S/C23H34O4/c1-22(2)7-6-8-23(3)19(9-15(14-24)10-20(22)23)21(25)16-11-17(26-4)13-18(12-16)27-5/h11-13,15,19-20,24H,6-10,14H2,1-5H3/t15-,19-,20?,23-/m1/s1.
What are the key properties of [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?
[(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-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, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 144667510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).