ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C24H42O4 — CID 166444573

IUPACethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)OCC
InChIInChI=1S/C24H42O4/c1-6-8-9-10-12-18(3)20-16-15-19-21(24(20,4)23(25)27-7-2)13-11-14-22(19)28-17-26-5/h15-16,18-22H,6-14,17H2,1-5H3/t18-,19+,20+,21-,22-,24-/m1/s1
InChIKeyOCOIBMFEDWFZIG-DTRVVKHVSA-N
MW394.60 g/mol
LogP5.75
Rot. Bonds11

About ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 166444573) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID166444573
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Nameethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)OCC
InChIInChI=1S/C24H42O4/c1-6-8-9-10-12-18(3)20-16-15-19-21(24(20,4)23(25)27-7-2)13-11-14-22(19)28-17-26-5/h15-16,18-22H,6-14,17H2,1-5H3/t18-,19+,20+,21-,22-,24-/m1/s1
InChIKeyOCOIBMFEDWFZIG-DTRVVKHVSA-N
XLogP5.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 166444573) is ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is CCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)OCC.
What is the InChIKey of ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is OCOIBMFEDWFZIG-DTRVVKHVSA-N. The full InChI is InChI=1S/C24H42O4/c1-6-8-9-10-12-18(3)20-16-15-19-21(24(20,4)23(25)27-7-2)13-11-14-22(19)28-17-26-5/h15-16,18-22H,6-14,17H2,1-5H3/t18-,19+,20+,21-,22-,24-/m1/s1.
What are the key properties of ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 394.60 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 166444573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).