trans-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]cyclopentane-1-carboxylate

C29H49NO6 — CID 86575783

IUPACtrans-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]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1CCCCC(C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H49NO6/c1-18-13-19(2)15-21(4)28(33)22(17-30)9-6-7-12-26(23-10-8-11-24(23)29(34)35-5)36-27(32)16-25(31)20(3)14-18/h18-26,28,31,33H,6-16H2,1-5H3/t18-,19+,20-,21-,22?,23+,24+,25-,26-,28+/m0/s1
InChIKeyCPKGCUKIOOJRSH-IGZQHNBGSA-N
MW507.71 g/mol
LogP5.03
Rot. Bonds2

About trans-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]cyclopentane-1-carboxylate

trans-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]cyclopentane-1-carboxylate (PubChem CID 86575783) has the molecular formula C29H49NO6 and a molecular weight of 507.71 g/mol. Its IUPAC name is trans-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]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-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]cyclopentane-1-carboxylate
PubChem CID86575783
Molecular FormulaC29H49NO6
Molecular Weight507.71 g/mol
Exact Mass507.36
IUPAC Nametrans-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]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1CCCCC(C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H49NO6/c1-18-13-19(2)15-21(4)28(33)22(17-30)9-6-7-12-26(23-10-8-11-24(23)29(34)35-5)36-27(32)16-25(31)20(3)14-18/h18-26,28,31,33H,6-16H2,1-5H3/t18-,19+,20-,21-,22?,23+,24+,25-,26-,28+/m0/s1
InChIKeyCPKGCUKIOOJRSH-IGZQHNBGSA-N
XLogP5.03
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.71
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-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]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-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]cyclopentane-1-carboxylate?
The IUPAC name of trans-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]cyclopentane-1-carboxylate (CID 86575783) is trans-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]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-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]cyclopentane-1-carboxylate?
The canonical SMILES for trans-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]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1[C@@H]1CCCCC(C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1.
What is the InChIKey of trans-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]cyclopentane-1-carboxylate?
The InChIKey is CPKGCUKIOOJRSH-IGZQHNBGSA-N. The full InChI is InChI=1S/C29H49NO6/c1-18-13-19(2)15-21(4)28(33)22(17-30)9-6-7-12-26(23-10-8-11-24(23)29(34)35-5)36-27(32)16-25(31)20(3)14-18/h18-26,28,31,33H,6-16H2,1-5H3/t18-,19+,20-,21-,22?,23+,24+,25-,26-,28+/m0/s1.
What are the key properties of trans-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]cyclopentane-1-carboxylate?
trans-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]cyclopentane-1-carboxylate has a molecular weight of 507.71 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-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]cyclopentane-1-carboxylate is sourced from PubChem (CID 86575783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).