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

C28H46O6 — CID 134845611

IUPACtrans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
SMILESC/C1=C/C=C/CC([C@@H]2CCC[C@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H]1O
InChIInChI=1S/C28H46O6/c1-17-13-18(2)15-21(5)27(31)19(3)9-6-7-12-25(22-10-8-11-23(22)28(32)33)34-26(30)16-24(29)20(4)14-17/h6-7,9,17-18,20-25,27,29,31H,8,10-16H2,1-5H3,(H,32,33)/b7-6+,19-9-/t17-,18+,20-,21-,22+,23+,24-,25?,27-/m0/s1
InChIKeyUBTZYTXXERXINX-JMIKSAKZSA-N
MW478.67 g/mol
LogP5.13
Rot. Bonds2

About trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7,9,11,13,15-pentamethyl-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-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 134845611) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7,9,11,13,15-pentamethyl-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-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
PubChem CID134845611
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Nametrans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
SMILESC/C1=C/C=C/CC([C@@H]2CCC[C@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H]1O
InChIInChI=1S/C28H46O6/c1-17-13-18(2)15-21(5)27(31)19(3)9-6-7-12-25(22-10-8-11-23(22)28(32)33)34-26(30)16-24(29)20(4)14-17/h6-7,9,17-18,20-25,27,29,31H,8,10-16H2,1-5H3,(H,32,33)/b7-6+,19-9-/t17-,18+,20-,21-,22+,23+,24-,25?,27-/m0/s1
InChIKeyUBTZYTXXERXINX-JMIKSAKZSA-N
XLogP5.13
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7,9,11,13,15-pentamethyl-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-7,9,11,13,15-pentamethyl-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-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid (CID 134845611) is trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7,9,11,13,15-pentamethyl-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-7,9,11,13,15-pentamethyl-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-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid is C/C1=C/C=C/CC([C@@H]2CCC[C@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-[(4E,6Z,8R,9S,11R,13S,15S,16S)-8,16-dihydroxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is UBTZYTXXERXINX-JMIKSAKZSA-N. The full InChI is InChI=1S/C28H46O6/c1-17-13-18(2)15-21(5)27(31)19(3)9-6-7-12-25(22-10-8-11-23(22)28(32)33)34-26(30)16-24(29)20(4)14-17/h6-7,9,17-18,20-25,27,29,31H,8,10-16H2,1-5H3,(H,32,33)/b7-6+,19-9-/t17-,18+,20-,21-,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-7,9,11,13,15-pentamethyl-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-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 478.67 g/mol, XLogP of 5.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 134845611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).