trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

C28H46O7 — CID 134845612

IUPACtrans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
SMILESC[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)OC([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/CO)[C@H](O)[C@@H](C)C1
InChIInChI=1S/C28H46O7/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/h5-6,8,17-20,22-25,27,29-30,32H,7,9-16H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1
InChIKeyCUWKKLDVLITDFS-PJMPHYLXSA-N
MW494.67 g/mol
LogP4.10
Rot. Bonds3

About trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 134845612) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
PubChem CID134845612
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Nametrans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
SMILESC[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)OC([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/CO)[C@H](O)[C@@H](C)C1
InChIInChI=1S/C28H46O7/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/h5-6,8,17-20,22-25,27,29-30,32H,7,9-16H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1
InChIKeyCUWKKLDVLITDFS-PJMPHYLXSA-N
XLogP4.10
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid (CID 134845612) is trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid is C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)OC([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/CO)[C@H](O)[C@@H](C)C1.
What is the InChIKey of trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is CUWKKLDVLITDFS-PJMPHYLXSA-N. The full InChI is InChI=1S/C28H46O7/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/h5-6,8,17-20,22-25,27,29-30,32H,7,9-16H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 494.67 g/mol, XLogP of 4.10, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-(hydroxymethyl)-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 134845612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).