methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C21H27FO4 — CID 122178032

IUPACmethyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC(=O)C(C)F)ccc3CC[C@@H]12
InChIInChI=1S/C21H27FO4/c1-13(22)18(23)26-15-8-6-14-7-9-17-20(2,16(14)12-15)10-5-11-21(17,3)19(24)25-4/h6,8,12-13,17H,5,7,9-11H2,1-4H3/t13?,17-,20-,21+/m1/s1
InChIKeyQUCVTZNYLGBOIH-HTOZYHRKSA-N
MW362.44 g/mol
LogP4.13
Rot. Bonds3

About methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 122178032) has the molecular formula C21H27FO4 and a molecular weight of 362.44 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID122178032
Molecular FormulaC21H27FO4
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Namemethyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC(=O)C(C)F)ccc3CC[C@@H]12
InChIInChI=1S/C21H27FO4/c1-13(22)18(23)26-15-8-6-14-7-9-17-20(2,16(14)12-15)10-5-11-21(17,3)19(24)25-4/h6,8,12-13,17H,5,7,9-11H2,1-4H3/t13?,17-,20-,21+/m1/s1
InChIKeyQUCVTZNYLGBOIH-HTOZYHRKSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 122178032) is methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC(=O)C(C)F)ccc3CC[C@@H]12.
What is the InChIKey of methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is QUCVTZNYLGBOIH-HTOZYHRKSA-N. The full InChI is InChI=1S/C21H27FO4/c1-13(22)18(23)26-15-8-6-14-7-9-17-20(2,16(14)12-15)10-5-11-21(17,3)19(24)25-4/h6,8,12-13,17H,5,7,9-11H2,1-4H3/t13?,17-,20-,21+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 362.44 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 122178032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).