methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C20H32O5 — CID 14609834

IUPACmethyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOCO[C@H]1CCC[C@@H]2[C@@H]1C=C[C@@H](CCCCC=O)[C@@]2(C)C(=O)OC
InChIInChI=1S/C20H32O5/c1-20(19(22)24-3)15(8-5-4-6-13-21)11-12-16-17(20)9-7-10-18(16)25-14-23-2/h11-13,15-18H,4-10,14H2,1-3H3/t15-,16+,17-,18+,20-/m1/s1
InChIKeyUNHCICYQLOLKFD-IHEQNBGGSA-N
MW352.47 g/mol
LogP3.52
Rot. Bonds9

About methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 14609834) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID14609834
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOCO[C@H]1CCC[C@@H]2[C@@H]1C=C[C@@H](CCCCC=O)[C@@]2(C)C(=O)OC
InChIInChI=1S/C20H32O5/c1-20(19(22)24-3)15(8-5-4-6-13-21)11-12-16-17(20)9-7-10-18(16)25-14-23-2/h11-13,15-18H,4-10,14H2,1-3H3/t15-,16+,17-,18+,20-/m1/s1
InChIKeyUNHCICYQLOLKFD-IHEQNBGGSA-N
XLogP3.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 14609834) is methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is COCO[C@H]1CCC[C@@H]2[C@@H]1C=C[C@@H](CCCCC=O)[C@@]2(C)C(=O)OC.
What is the InChIKey of methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is UNHCICYQLOLKFD-IHEQNBGGSA-N. The full InChI is InChI=1S/C20H32O5/c1-20(19(22)24-3)15(8-5-4-6-13-21)11-12-16-17(20)9-7-10-18(16)25-14-23-2/h11-13,15-18H,4-10,14H2,1-3H3/t15-,16+,17-,18+,20-/m1/s1.
What are the key properties of methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 352.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-(5-oxopentyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 14609834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).