methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate

C23H26O3 — CID 163739206

IUPACmethyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1CC(O)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C23H26O3/c1-26-22(25)18-8-10-21-17(13-18)7-9-19-14-20(24)11-12-23(19,21)15-16-5-3-2-4-6-16/h2-6,8,10,13,19-20,24H,7,9,11-12,14-15H2,1H3/t19-,20?,23+/m1/s1
InChIKeyLGHIDLQDRQOLAV-HUJVSABWSA-N
MW350.46 g/mol
LogP4.06
Rot. Bonds3

About methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate

methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate (PubChem CID 163739206) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate
PubChem CID163739206
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Namemethyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1CC(O)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C23H26O3/c1-26-22(25)18-8-10-21-17(13-18)7-9-19-14-20(24)11-12-23(19,21)15-16-5-3-2-4-6-16/h2-6,8,10,13,19-20,24H,7,9,11-12,14-15H2,1H3/t19-,20?,23+/m1/s1
InChIKeyLGHIDLQDRQOLAV-HUJVSABWSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate with MolForge

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Related Compounds

(2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate
CID 160671235
4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
CID 69444648
(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 67989229
methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
CID 162591173
(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 59243445
(4bR,7S)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 70919803
(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 154694762
1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 147379199
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68580652
(2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
CID 91511746
methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate
CID 159410940
(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740518

Frequently Asked Questions

What is the IUPAC name of methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate?
The IUPAC name of methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate (CID 163739206) is methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]1CC(O)CC[C@@]21Cc1ccccc1.
What is the InChIKey of methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate?
The InChIKey is LGHIDLQDRQOLAV-HUJVSABWSA-N. The full InChI is InChI=1S/C23H26O3/c1-26-22(25)18-8-10-21-17(13-18)7-9-19-14-20(24)11-12-23(19,21)15-16-5-3-2-4-6-16/h2-6,8,10,13,19-20,24H,7,9,11-12,14-15H2,1H3/t19-,20?,23+/m1/s1.
What are the key properties of methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate?
methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate is sourced from PubChem (CID 163739206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).