ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C18H30O4 — CID 101097583

IUPACethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](COCOC)C=C[C@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C18H30O4/c1-5-22-17(19)18(3)15(11-21-12-20-4)8-7-14-10-13(2)6-9-16(14)18/h7-8,13-16H,5-6,9-12H2,1-4H3/t13-,14+,15-,16-,18-/m1/s1
InChIKeyCCJCPMADOXDEST-ORDFZIBCSA-N
MW310.43 g/mol
LogP3.41
Rot. Bonds6

About ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 101097583) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID101097583
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](COCOC)C=C[C@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C18H30O4/c1-5-22-17(19)18(3)15(11-21-12-20-4)8-7-14-10-13(2)6-9-16(14)18/h7-8,13-16H,5-6,9-12H2,1-4H3/t13-,14+,15-,16-,18-/m1/s1
InChIKeyCCJCPMADOXDEST-ORDFZIBCSA-N
XLogP3.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.41
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,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 101097583) is ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(C)[C@@H](COCOC)C=C[C@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is CCJCPMADOXDEST-ORDFZIBCSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-22-17(19)18(3)15(11-21-12-20-4)8-7-14-10-13(2)6-9-16(14)18/h7-8,13-16H,5-6,9-12H2,1-4H3/t13-,14+,15-,16-,18-/m1/s1.
What are the key properties of ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 101097583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).