[(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

C20H32O4 — CID 10735621

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@@H](C(C)C)C[C@H]2[C@@]1(C)O
InChIInChI=1S/C20H32O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h7,12,14,16-17,23H,8-11H2,1-6H3/b13-7-/t14-,16-,17-,19-,20-/m1/s1
InChIKeyLZCAMMRMUKFTQK-QEZSIMIHSA-N
MW336.47 g/mol
LogP3.67
Rot. Bonds3

About [(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

[(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 (PubChem CID 10735621) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10735621
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@@H](C(C)C)C[C@H]2[C@@]1(C)O
InChIInChI=1S/C20H32O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h7,12,14,16-17,23H,8-11H2,1-6H3/b13-7-/t14-,16-,17-,19-,20-/m1/s1
InChIKeyLZCAMMRMUKFTQK-QEZSIMIHSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162876299
[(1R,2S,4aR,7S,8aR)-1-acetyloxy-7-hydroxy-1,4a-dimethyl-6-oxo-7-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 163078350
[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate
CID 162996528
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
CID 163012216
[(1R,3aR,5R,6R,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
CID 7092793
[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162979595
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 162873975
[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 162847328
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@@H](C(C)C)C[C@H]2[C@@]1(C)O.
What is the InChIKey of [(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?
The InChIKey is LZCAMMRMUKFTQK-QEZSIMIHSA-N. The full InChI is InChI=1S/C20H32O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h7,12,14,16-17,23H,8-11H2,1-6H3/b13-7-/t14-,16-,17-,19-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 336.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10735621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).