methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C21H32O3 — CID 15602386

IUPACmethyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)(C)O)=CC3=CC[C@H]21
InChIInChI=1S/C21H32O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h7,13,16-17,23H,6,8-12H2,1-5H3/t16-,17-,20-,21-/m1/s1
InChIKeyMNVNTVWDBWQQCE-DEPWHIHDSA-N
MW332.48 g/mol
LogP4.41
Rot. Bonds2

About methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 15602386) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID15602386
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)(C)O)=CC3=CC[C@H]21
InChIInChI=1S/C21H32O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h7,13,16-17,23H,6,8-12H2,1-5H3/t16-,17-,20-,21-/m1/s1
InChIKeyMNVNTVWDBWQQCE-DEPWHIHDSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (CID 15602386) is methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)(C)O)=CC3=CC[C@H]21.
What is the InChIKey of methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is MNVNTVWDBWQQCE-DEPWHIHDSA-N. The full InChI is InChI=1S/C21H32O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h7,13,16-17,23H,6,8-12H2,1-5H3/t16-,17-,20-,21-/m1/s1.
What are the key properties of methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 15602386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).