methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate

C26H42O5 — CID 163085652

IUPACmethyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)CC(C)CCC1C(C)=CCC2C(C)(C)C(O)C(OC(=O)C=C(C)C)CC12C
InChIInChI=1S/C26H42O5/c1-16(2)13-23(28)31-20-15-26(7)19(11-9-17(3)14-22(27)30-8)18(4)10-12-21(26)25(5,6)24(20)29/h10,13,17,19-21,24,29H,9,11-12,14-15H2,1-8H3
InChIKeyJOBMDWSWQKZBOM-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.22
Rot. Bonds7

About methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate

methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 163085652) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID163085652
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)CC(C)CCC1C(C)=CCC2C(C)(C)C(O)C(OC(=O)C=C(C)C)CC12C
InChIInChI=1S/C26H42O5/c1-16(2)13-23(28)31-20-15-26(7)19(11-9-17(3)14-22(27)30-8)18(4)10-12-21(26)25(5,6)24(20)29/h10,13,17,19-21,24,29H,9,11-12,14-15H2,1-8H3
InChIKeyJOBMDWSWQKZBOM-UHFFFAOYSA-N
XLogP5.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.22
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 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate with MolForge

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Related Compounds

methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742
(3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 163012621
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 163027627
[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate
CID 100914075
methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 162935354
[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
CID 162876763
3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid
CID 162963458
(4aS,8S,8aS)-8-[(3S)-5-hydroxy-3-methylpentyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
CID 68523233
[(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162935976
(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6,7-dihydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
CID 139052393
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 163085652) is methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is COC(=O)CC(C)CCC1C(C)=CCC2C(C)(C)C(O)C(OC(=O)C=C(C)C)CC12C.
What is the InChIKey of methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is JOBMDWSWQKZBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-16(2)13-23(28)31-20-15-26(7)19(11-9-17(3)14-22(27)30-8)18(4)10-12-21(26)25(5,6)24(20)29/h10,13,17,19-21,24,29H,9,11-12,14-15H2,1-8H3.
What are the key properties of methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 434.62 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 163085652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).