methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C21H30O3 — CID 11573479

IUPACmethyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)(C)O)cc3CC[C@@H]12
InChIInChI=1S/C21H30O3/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/h8-9,13,17,23H,6-7,10-12H2,1-5H3/t17-,20-,21-/m1/s1
InChIKeyIGUDTNVZIOWVIV-DUXKGJEZSA-N
MW330.47 g/mol
LogP4.10
Rot. Bonds2

About methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 11573479) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID11573479
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)(C)O)cc3CC[C@@H]12
InChIInChI=1S/C21H30O3/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/h8-9,13,17,23H,6-7,10-12H2,1-5H3/t17-,20-,21-/m1/s1
InChIKeyIGUDTNVZIOWVIV-DUXKGJEZSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 11573479) is methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)(C)O)cc3CC[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is IGUDTNVZIOWVIV-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H30O3/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/h8-9,13,17,23H,6-7,10-12H2,1-5H3/t17-,20-,21-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 11573479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).