[(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

C21H34O3 — CID 163185401

IUPAC[(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
SMILESCC/C(C)=C/C(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2CC(C(C)C)=CC[C@]21C
InChIInChI=1S/C21H34O3/c1-7-15(4)12-19(22)24-18-9-11-21(6,23)17-13-16(14(2)3)8-10-20(17,18)5/h8,12,14,17-18,23H,7,9-11,13H2,1-6H3/b15-12+/t17-,18-,20-,21+/m1/s1
InChIKeyLMHRWOCMLHBWKW-LHAIKPRJSA-N
MW334.50 g/mol
LogP4.80
Rot. Bonds4

About [(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

[(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 (PubChem CID 163185401) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163185401
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[(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
SMILESCC/C(C)=C/C(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2CC(C(C)C)=CC[C@]21C
InChIInChI=1S/C21H34O3/c1-7-15(4)12-19(22)24-18-9-11-21(6,23)17-13-16(14(2)3)8-10-20(17,18)5/h8,12,14,17-18,23H,7,9-11,13H2,1-6H3/b15-12+/t17-,18-,20-,21+/m1/s1
InChIKeyLMHRWOCMLHBWKW-LHAIKPRJSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.80
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,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 with MolForge

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Related Compounds

(1S,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 70165116
[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 163082301
[(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
(4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162874864
[(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,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol
CID 101145214
[(3R,3aS,5aR,6R,9S,9aR,10aR)-9-hydroxy-5a,9-dimethyl-10-methylidene-3-propan-2-yl-2,3,3a,4,5,6,7,8,9a,10a-decahydro-1H-benzo[f]azulen-6-yl] acetate
CID 162902200
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
methyl (Z)-3-methylpent-2-enoate
CID 12524083
[(5S,8S,9R,10S,13S,14R,17R)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124768861
[3-fluoro-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 595853
(4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 3-methylpent-2-enoate
CID 163043544

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC/C(C)=C/C(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2CC(C(C)C)=CC[C@]21C.
What is the InChIKey of [(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?
The InChIKey is LMHRWOCMLHBWKW-LHAIKPRJSA-N. The full InChI is InChI=1S/C21H34O3/c1-7-15(4)12-19(22)24-18-9-11-21(6,23)17-13-16(14(2)3)8-10-20(17,18)5/h8,12,14,17-18,23H,7,9-11,13H2,1-6H3/b15-12+/t17-,18-,20-,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 334.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163185401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).