methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate

C21H34O7 — CID 70237325

IUPACmethyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
SMILESCOCCOCO[C@H]1[C@H](C)CC2=CC(=O)[C@H](C(C)(O)C(=O)OC)C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H34O7/c1-13-9-15-10-17(22)16(21(4,24)19(23)26-6)11-20(15,3)14(2)18(13)28-12-27-8-7-25-5/h10,13-14,16,18,24H,7-9,11-12H2,1-6H3/t13-,14+,16-,18+,20-,21?/m1/s1
InChIKeyIBFBYDFYCSIYTE-BYJJCBAXSA-N
MW398.50 g/mol
LogP2.11
Rot. Bonds8

About methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate

methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate (PubChem CID 70237325) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
PubChem CID70237325
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Namemethyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
SMILESCOCCOCO[C@H]1[C@H](C)CC2=CC(=O)[C@H](C(C)(O)C(=O)OC)C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H34O7/c1-13-9-15-10-17(22)16(21(4,24)19(23)26-6)11-20(15,3)14(2)18(13)28-12-27-8-7-25-5/h10,13-14,16,18,24H,7-9,11-12H2,1-6H3/t13-,14+,16-,18+,20-,21?/m1/s1
InChIKeyIBFBYDFYCSIYTE-BYJJCBAXSA-N
XLogP2.11
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The IUPAC name of methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate (CID 70237325) is methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate is COCCOCO[C@H]1[C@H](C)CC2=CC(=O)[C@H](C(C)(O)C(=O)OC)C[C@]2(C)[C@H]1C.
What is the InChIKey of methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The InChIKey is IBFBYDFYCSIYTE-BYJJCBAXSA-N. The full InChI is InChI=1S/C21H34O7/c1-13-9-15-10-17(22)16(21(4,24)19(23)26-6)11-20(15,3)14(2)18(13)28-12-27-8-7-25-5/h10,13-14,16,18,24H,7-9,11-12H2,1-6H3/t13-,14+,16-,18+,20-,21?/m1/s1.
What are the key properties of methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate has a molecular weight of 398.50 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 70237325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).