trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid

C28H47NO6 — CID 71580963

IUPACtrans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid
SMILESC[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CCCCC(C#N)[C@H](O)[C@@H](C)C1
InChIInChI=1S/C28H47NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h17-25,27,30,32H,5-15H2,1-4H3,(H,33,34)/t17-,18+,19-,20-,21?,22+,23+,24-,25-,27+/m0/s1
InChIKeySVWVSSPUNRWDFH-QQZHWOEGSA-N
MW493.69 g/mol
LogP4.94
Rot. Bonds2

About trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 71580963) has the molecular formula C28H47NO6 and a molecular weight of 493.69 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid
PubChem CID71580963
Molecular FormulaC28H47NO6
Molecular Weight493.69 g/mol
Exact Mass493.34
IUPAC Nametrans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid
SMILESC[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CCCCC(C#N)[C@H](O)[C@@H](C)C1
InChIInChI=1S/C28H47NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h17-25,27,30,32H,5-15H2,1-4H3,(H,33,34)/t17-,18+,19-,20-,21?,22+,23+,24-,25-,27+/m0/s1
InChIKeySVWVSSPUNRWDFH-QQZHWOEGSA-N
XLogP4.94
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

methyl (1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentanecarboxylate
CID 86575783
2-(6'-Carbomethoxyhexyl)-3-cyano-4-hydroxy-cyclopentanone
CID 21541490
2-(6'-Carbomethoxyhexyl)-3-cyano-cyclopentane-1,4-diol
CID 21541491
Ethyl 7-(2-cyano-3-hydroxy-5-oxocyclopentyl)heptanoate
CID 21541512
2-[(1R,2S,3R)-3-cyano-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
CID 22801169
Ethyl 2-(6-cyanohexyl)-4-hydroxyoxolane-3-carboxylate
CID 54392612
Ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate
CID 141443677
2-(6-Cyanohexyl)-4-hydroxyoxolane-3-carboxylic acid
CID 20353469
Ethyl 2-cyano-2-(2-hydroxycyclopentyl)acetate
CID 81755422
Ethyl 2-cyano-5-cyclopentyl-4-hydroxypentanoate
CID 103159567
cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate
CID 130831880
Methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate
CID 138058855

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid (CID 71580963) is trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid is C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CCCCC(C#N)[C@H](O)[C@@H](C)C1.
What is the InChIKey of trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is SVWVSSPUNRWDFH-QQZHWOEGSA-N. The full InChI is InChI=1S/C28H47NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h17-25,27,30,32H,5-15H2,1-4H3,(H,33,34)/t17-,18+,19-,20-,21?,22+,23+,24-,25-,27+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 493.69 g/mol, XLogP of 4.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 71580963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).