methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate

C16H26O3 — CID 101185657

IUPACmethyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate
SMILESCCCCC[C@@H]1O[C@H](C(=O)OC)CC2=CCCC[C@H]21
InChIInChI=1S/C16H26O3/c1-3-4-5-10-14-13-9-7-6-8-12(13)11-15(19-14)16(17)18-2/h8,13-15H,3-7,9-11H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyPNLCJMHPTXMARQ-ILXRZTDVSA-N
MW266.38 g/mol
LogP3.62
Rot. Bonds5

About methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate

methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate (PubChem CID 101185657) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate
PubChem CID101185657
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate
SMILESCCCCC[C@@H]1O[C@H](C(=O)OC)CC2=CCCC[C@H]21
InChIInChI=1S/C16H26O3/c1-3-4-5-10-14-13-9-7-6-8-12(13)11-15(19-14)16(17)18-2/h8,13-15H,3-7,9-11H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyPNLCJMHPTXMARQ-ILXRZTDVSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate
CID 101185659
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
CID 22214630
methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 11148550
3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one
CID 142960803
methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 7721895
methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
CID 6364849
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
CID 11075996
methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
CID 90345890

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate?
The IUPAC name of methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate (CID 101185657) is methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate?
The canonical SMILES for methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate is CCCCC[C@@H]1O[C@H](C(=O)OC)CC2=CCCC[C@H]21.
What is the InChIKey of methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate?
The InChIKey is PNLCJMHPTXMARQ-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-4-5-10-14-13-9-7-6-8-12(13)11-15(19-14)16(17)18-2/h8,13-15H,3-7,9-11H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate?
methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate is sourced from PubChem (CID 101185657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).