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

C22H33N3O3 — CID 90280518

IUPAC2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine
SMILESC[C@@H]1[C@H](N=C(N)N)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C22H33N3O3/c1-12-16(25-20(23)24)11-17-21(2,3)6-5-7-22(17,4)18(12)19(28)13-8-14(26)10-15(27)9-13/h8-10,12,16-18,26-27H,5-7,11H2,1-4H3,(H4,23,24,25)/t12-,16-,17+,18-,22+/m1/s1
InChIKeyUCLQUKNXAJZTGI-JDVRMBDFSA-N
MW387.52 g/mol
LogP3.41
Rot. Bonds3

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

2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine (PubChem CID 90280518) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine.

Molecular Properties

Compound Name2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine
PubChem CID90280518
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine
SMILESC[C@@H]1[C@H](N=C(N)N)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C22H33N3O3/c1-12-16(25-20(23)24)11-17-21(2,3)6-5-7-22(17,4)18(12)19(28)13-8-14(26)10-15(27)9-13/h8-10,12,16-18,26-27H,5-7,11H2,1-4H3,(H4,23,24,25)/t12-,16-,17+,18-,22+/m1/s1
InChIKeyUCLQUKNXAJZTGI-JDVRMBDFSA-N
XLogP3.41
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90290065
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide
CID 90280600
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide
CID 90280541
N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
CID 90280463
[(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
N-[4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 123628557
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 90280397
[(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 90280479
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide
CID 90280525
(3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 76903299
tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate
CID 90281596

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine?
The IUPAC name of 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine (CID 90280518) is 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine.
What is the SMILES notation for 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine?
The canonical SMILES for 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine is C[C@@H]1[C@H](N=C(N)N)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine?
The InChIKey is UCLQUKNXAJZTGI-JDVRMBDFSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-12-16(25-20(23)24)11-17-21(2,3)6-5-7-22(17,4)18(12)19(28)13-8-14(26)10-15(27)9-13/h8-10,12,16-18,26-27H,5-7,11H2,1-4H3,(H4,23,24,25)/t12-,16-,17+,18-,22+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine?
2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine has a molecular weight of 387.52 g/mol, XLogP of 3.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine is sourced from PubChem (CID 90280518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).