methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate

C23H36O5 — CID 101036868

IUPACmethyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
SMILESC=C1[C@@H](O)CC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)OC)[C@H](C)[C@H](OC(C)=O)C[C@@]12C
InChIInChI=1S/C23H36O5/c1-14(12-21(26)27-7)10-11-22(5)16(3)19(28-17(4)24)13-23(6)15(2)18(25)8-9-20(22)23/h12,16,18-20,25H,2,8-11,13H2,1,3-7H3/b14-12+/t16-,18+,19-,20-,22+,23+/m1/s1
InChIKeyMNVUZMNFPKHROO-ZRZSYHNPSA-N
MW392.54 g/mol
LogP4.20
Rot. Bonds5

About methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate

methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate (PubChem CID 101036868) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID101036868
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
SMILESC=C1[C@@H](O)CC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)OC)[C@H](C)[C@H](OC(C)=O)C[C@@]12C
InChIInChI=1S/C23H36O5/c1-14(12-21(26)27-7)10-11-22(5)16(3)19(28-17(4)24)13-23(6)15(2)18(25)8-9-20(22)23/h12,16,18-20,25H,2,8-11,13H2,1,3-7H3/b14-12+/t16-,18+,19-,20-,22+,23+/m1/s1
InChIKeyMNVUZMNFPKHROO-ZRZSYHNPSA-N
XLogP4.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate with MolForge

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Related Compounds

methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
CID 163061983
(E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 154812593
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
[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate
CID 162846719
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
[(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate
CID 129317321
(4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163085539
methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate
CID 138964942
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate
CID 163030775
(2,6-diethyl-2,3,6-trimethyl-1-oxidopiperidin-4-yl) acetate
CID 142844351

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate (CID 101036868) is methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate is C=C1[C@@H](O)CC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)OC)[C@H](C)[C@H](OC(C)=O)C[C@@]12C.
What is the InChIKey of methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The InChIKey is MNVUZMNFPKHROO-ZRZSYHNPSA-N. The full InChI is InChI=1S/C23H36O5/c1-14(12-21(26)27-7)10-11-22(5)16(3)19(28-17(4)24)13-23(6)15(2)18(25)8-9-20(22)23/h12,16,18-20,25H,2,8-11,13H2,1,3-7H3/b14-12+/t16-,18+,19-,20-,22+,23+/m1/s1.
What are the key properties of methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate has a molecular weight of 392.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 101036868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).