[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate

C20H30O3 — CID 162845724

IUPAC[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1[C@H](O)C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CC=C(C(C)C)C[C@@H]12
InChIInChI=1S/C20H30O3/c1-7-13(4)19(22)23-18-11-17(21)14(5)16-10-15(12(2)3)8-9-20(16,18)6/h7-8,12,16-18,21H,5,9-11H2,1-4,6H3/b13-7-/t16-,17+,18+,20+/m0/s1
InChIKeyFUNZMVPIBNOPIO-ZMTOGVCBSA-N
MW318.46 g/mol
LogP4.18
Rot. Bonds3

About [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate

[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162845724) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID162845724
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1[C@H](O)C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CC=C(C(C)C)C[C@@H]12
InChIInChI=1S/C20H30O3/c1-7-13(4)19(22)23-18-11-17(21)14(5)16-10-15(12(2)3)8-9-20(16,18)6/h7-8,12,16-18,21H,5,9-11H2,1-4,6H3/b13-7-/t16-,17+,18+,20+/m0/s1
InChIKeyFUNZMVPIBNOPIO-ZMTOGVCBSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate
CID 51683816
(1R)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-ol
CID 91751364
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-methylpent-2-enoate
CID 163185401
[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
CID 162999380
(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol
CID 101145214
[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162963921
[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 162851668
[4,9-dihydroxy-8a-methyl-8-(2-methylbut-2-enoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylbut-2-enoate
CID 163026959
[(3S,8R,9S,10R,12R,13S,14S,17R)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 24882861
(4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162874864
[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate
CID 131751596
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate (CID 162845724) is [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate is C=C1[C@H](O)C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CC=C(C(C)C)C[C@@H]12.
What is the InChIKey of [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FUNZMVPIBNOPIO-ZMTOGVCBSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-13(4)19(22)23-18-11-17(21)14(5)16-10-15(12(2)3)8-9-20(16,18)6/h7-8,12,16-18,21H,5,9-11H2,1-4,6H3/b13-7-/t16-,17+,18+,20+/m0/s1.
What are the key properties of [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate?
[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162845724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).