methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C21H34O4 — CID 163042968

IUPACmethyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC=C2[C@H]1CC[C@@H](C)[C@]2(C)CC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C21H34O4/c1-14-8-9-16-15(7-6-10-20(16,3)18(23)24-5)19(14,2)11-12-21(4)17(13-22)25-21/h7,14,16-17,22H,6,8-13H2,1-5H3/t14-,16-,17+,19+,20+,21+/m1/s1
InChIKeyAXGZDXZMVQUPNW-RNRNKECWSA-N
MW350.50 g/mol
LogP3.87
Rot. Bonds5

About methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 163042968) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID163042968
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC=C2[C@H]1CC[C@@H](C)[C@]2(C)CC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C21H34O4/c1-14-8-9-16-15(7-6-10-20(16,3)18(23)24-5)19(14,2)11-12-21(4)17(13-22)25-21/h7,14,16-17,22H,6,8-13H2,1-5H3/t14-,16-,17+,19+,20+,21+/m1/s1
InChIKeyAXGZDXZMVQUPNW-RNRNKECWSA-N
XLogP3.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
methyl 5-(5-formyloxy-3-methylpent-3-enyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162918800
2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11587586
(E)-5-[(1S,2R,4aS,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 101224042
1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162884184
(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 11109108
methyl (1R,4aR,8S,10aS)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 66641680
methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 102066693
methyl 3-acetyloxy-5-(5-acetyloxy-3-methylpentyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162939072
methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate
CID 134866505
[(2S,3S)-3-methyl-3-propyloxiran-2-yl]methanol
CID 130892033
[(2S)-2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate
CID 163068302

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 163042968) is methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@@]1(C)CCC=C2[C@H]1CC[C@@H](C)[C@]2(C)CC[C@]1(C)O[C@H]1CO.
What is the InChIKey of methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is AXGZDXZMVQUPNW-RNRNKECWSA-N. The full InChI is InChI=1S/C21H34O4/c1-14-8-9-16-15(7-6-10-20(16,3)18(23)24-5)19(14,2)11-12-21(4)17(13-22)25-21/h7,14,16-17,22H,6,8-13H2,1-5H3/t14-,16-,17+,19+,20+,21+/m1/s1.
What are the key properties of methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 163042968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).