(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide

C26H37NO3 — CID 154635122

IUPAC(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide
SMILESC=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C26H37NO3/c1-17(16-24(30)27-19-8-10-20(28)11-9-19)6-12-21-18(2)7-13-22-25(3,4)23(29)14-15-26(21,22)5/h8-11,16,21-23,28-29H,2,6-7,12-15H2,1,3-5H3,(H,27,30)/b17-16+/t21-,22-,23-,26+/m1/s1
InChIKeyLHVXGSUSBBJEEK-FONHVLDWSA-N
MW411.59 g/mol
LogP5.83
Rot. Bonds5

About (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide

(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide (PubChem CID 154635122) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide
PubChem CID154635122
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide
SMILESC=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C26H37NO3/c1-17(16-24(30)27-19-8-10-20(28)11-9-19)6-12-21-18(2)7-13-22-25(3,4)23(29)14-15-26(21,22)5/h8-11,16,21-23,28-29H,2,6-7,12-15H2,1,3-5H3,(H,27,30)/b17-16+/t21-,22-,23-,26+/m1/s1
InChIKeyLHVXGSUSBBJEEK-FONHVLDWSA-N
XLogP5.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide with MolForge

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Related Compounds

(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide
CID 154635125
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
1,1,4a-trimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162893438
(1S,4aS,5R,8aS)-1-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790698
(2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 10575132
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
(E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
CID 175043585
2-(5-formyloxy-3-methylpent-3-enyl)-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
CID 72817771
(2S,4aR,5S,8aR)-5-benzyl-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11220259
(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
CID 162929953

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide?
The IUPAC name of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide (CID 154635122) is (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide.
What is the SMILES notation for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide?
The canonical SMILES for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide is C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1ccc(O)cc1.
What is the InChIKey of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide?
The InChIKey is LHVXGSUSBBJEEK-FONHVLDWSA-N. The full InChI is InChI=1S/C26H37NO3/c1-17(16-24(30)27-19-8-10-20(28)11-9-19)6-12-21-18(2)7-13-22-25(3,4)23(29)14-15-26(21,22)5/h8-11,16,21-23,28-29H,2,6-7,12-15H2,1,3-5H3,(H,27,30)/b17-16+/t21-,22-,23-,26+/m1/s1.
What are the key properties of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide?
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide has a molecular weight of 411.59 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide is sourced from PubChem (CID 154635122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).