ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate

C23H36O4 — CID 155445654

IUPACethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate
SMILESCCOC(=O)C1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4O)C3CC[C@]2(C)CC1=O
InChIInChI=1S/C23H36O4/c1-4-27-21(26)16-5-6-17-14-10-12-23(3)18(7-8-20(23)25)15(14)9-11-22(17,2)13-19(16)24/h14-18,20,25H,4-13H2,1-3H3/t14?,15?,16?,17-,18?,20+,22-,23+/m1/s1
InChIKeyJHZRAWBNBCWPOT-AIPBMJEOSA-N
MW376.54 g/mol
LogP4.14
Rot. Bonds2

About ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate

ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate (PubChem CID 155445654) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate
PubChem CID155445654
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nameethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate
SMILESCCOC(=O)C1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4O)C3CC[C@]2(C)CC1=O
InChIInChI=1S/C23H36O4/c1-4-27-21(26)16-5-6-17-14-10-12-23(3)18(7-8-20(23)25)15(14)9-11-22(17,2)13-19(16)24/h14-18,20,25H,4-13H2,1-3H3/t14?,15?,16?,17-,18?,20+,22-,23+/m1/s1
InChIKeyJHZRAWBNBCWPOT-AIPBMJEOSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
(3S,3aS,5aS,6R,9aR,9bS)-3-hydroxy-3a-methyl-6-(3-oxobutyl)-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 21119233
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 91587379
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 100933268
(4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125471168
ethyl (8R,9S,10R,13R,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028465
ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate
CID 123973324
diethyl (1R,3S,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336362
diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336364
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-12a-methyl-1-oxo-8-propyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 166042238

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate?
The IUPAC name of ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate (CID 155445654) is ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate.
What is the SMILES notation for ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate?
The canonical SMILES for ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate is CCOC(=O)C1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4O)C3CC[C@]2(C)CC1=O.
What is the InChIKey of ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate?
The InChIKey is JHZRAWBNBCWPOT-AIPBMJEOSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-27-21(26)16-5-6-17-14-10-12-23(3)18(7-8-20(23)25)15(14)9-11-22(17,2)13-19(16)24/h14-18,20,25H,4-13H2,1-3H3/t14?,15?,16?,17-,18?,20+,22-,23+/m1/s1.
What are the key properties of ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate?
ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate is sourced from PubChem (CID 155445654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).