methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C21H30O4 — CID 134866935

IUPACmethyl (1S,4aS)-6-hydroxy-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)c3cc(O)c(C(C)(C)O)cc3CCC12
InChIInChI=1S/C21H30O4/c1-19(2,24)15-11-13-7-8-17-20(3,14(13)12-16(15)22)9-6-10-21(17,4)18(23)25-5/h11-12,17,22,24H,6-10H2,1-5H3/t17?,20-,21+/m1/s1
InChIKeySNKGMHCLEHVZFB-SJRAPUSDSA-N
MW346.47 g/mol
LogP3.80
Rot. Bonds2

About methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 134866935) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID134866935
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (1S,4aS)-6-hydroxy-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)c3cc(O)c(C(C)(C)O)cc3CCC12
InChIInChI=1S/C21H30O4/c1-19(2,24)15-11-13-7-8-17-20(3,14(13)12-16(15)22)9-6-10-21(17,4)18(23)25-5/h11-12,17,22,24H,6-10H2,1-5H3/t17?,20-,21+/m1/s1
InChIKeySNKGMHCLEHVZFB-SJRAPUSDSA-N
XLogP3.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 629977
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1S,4aS,10aR)-7-(diethylcarbamoyloxy)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11069483
methyl (4aS,10aR)-7-formyl-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 516389
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
CID 160513157
methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate
CID 102014983

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 134866935) is methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS)-6-hydroxy-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)c3cc(O)c(C(C)(C)O)cc3CCC12.
What is the InChIKey of methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is SNKGMHCLEHVZFB-SJRAPUSDSA-N. The full InChI is InChI=1S/C21H30O4/c1-19(2,24)15-11-13-7-8-17-20(3,14(13)12-16(15)22)9-6-10-21(17,4)18(23)25-5/h11-12,17,22,24H,6-10H2,1-5H3/t17?,20-,21+/m1/s1.
What are the key properties of methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 134866935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).