(1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

C24H28O3 — CID 175012436

IUPAC(1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@H]1CC[C@](C)(C(=O)O)[C@@H]2CCc3ccc(OCc4ccccc4)cc3[C@H]21
InChIInChI=1S/C24H28O3/c1-16-12-13-24(2,23(25)26)21-11-9-18-8-10-19(14-20(18)22(16)21)27-15-17-6-4-3-5-7-17/h3-8,10,14,16,21-22H,9,11-13,15H2,1-2H3,(H,25,26)/t16-,21+,22+,24-/m0/s1
InChIKeyQKEKIDBEEOLIQD-IFONEHGPSA-N
MW364.49 g/mol
LogP5.43
Rot. Bonds4

About (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

(1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 175012436) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID175012436
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name(1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@H]1CC[C@](C)(C(=O)O)[C@@H]2CCc3ccc(OCc4ccccc4)cc3[C@H]21
InChIInChI=1S/C24H28O3/c1-16-12-13-24(2,23(25)26)21-11-9-18-8-10-19(14-20(18)22(16)21)27-15-17-6-4-3-5-7-17/h3-8,10,14,16,21-22H,9,11-13,15H2,1-2H3,(H,25,26)/t16-,21+,22+,24-/m0/s1
InChIKeyQKEKIDBEEOLIQD-IFONEHGPSA-N
XLogP5.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
CID 175012186
1-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62373258
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
6-phenylmethoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 142456783
1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
CID 58622091
(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 140948335
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
[4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate
CID 58894722
methyl (1-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl) carbonate
CID 57285351

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (CID 175012436) is (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is C[C@H]1CC[C@](C)(C(=O)O)[C@@H]2CCc3ccc(OCc4ccccc4)cc3[C@H]21.
What is the InChIKey of (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is QKEKIDBEEOLIQD-IFONEHGPSA-N. The full InChI is InChI=1S/C24H28O3/c1-16-12-13-24(2,23(25)26)21-11-9-18-8-10-19(14-20(18)22(16)21)27-15-17-6-4-3-5-7-17/h3-8,10,14,16,21-22H,9,11-13,15H2,1-2H3,(H,25,26)/t16-,21+,22+,24-/m0/s1.
What are the key properties of (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 175012436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).