ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate

C22H36O3 — CID 89201793

IUPACethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C22H36O3/c1-7-25-19(23)15-16(2)9-10-18-21(5)13-8-12-20(3,4)17(21)11-14-22(18,6)24/h9-10,15,17-18,24H,7-8,11-14H2,1-6H3/b10-9+,16-15?/t17-,18+,21-,22-/m0/s1
InChIKeyVFTAHBYTDBWRMW-HDJLYWJVSA-N
MW348.53 g/mol
LogP5.05
Rot. Bonds4

About ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate

ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 89201793) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID89201793
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nameethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C22H36O3/c1-7-25-19(23)15-16(2)9-10-18-21(5)13-8-12-20(3,4)17(21)11-14-22(18,6)24/h9-10,15,17-18,24H,7-8,11-14H2,1-6H3/b10-9+,16-15?/t17-,18+,21-,22-/m0/s1
InChIKeyVFTAHBYTDBWRMW-HDJLYWJVSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Related Compounds

(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162910498
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 11390781
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate
CID 74071513
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
(1S,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 124561700
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate (CID 89201793) is ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate is CCOC(=O)C=C(C)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]1(C)O.
What is the InChIKey of ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is VFTAHBYTDBWRMW-HDJLYWJVSA-N. The full InChI is InChI=1S/C22H36O3/c1-7-25-19(23)15-16(2)9-10-18-21(5)13-8-12-20(3,4)17(21)11-14-22(18,6)24/h9-10,15,17-18,24H,7-8,11-14H2,1-6H3/b10-9+,16-15?/t17-,18+,21-,22-/m0/s1.
What are the key properties of ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate?
ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 348.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 89201793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).