[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate

C25H45IO6 — CID 162419090

IUPAC[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate
SMILESCO[C@@H](C[C@H](O)C(C)C)[C@@H](C)CC[C@@H](OC(=O)[C@H]1CCCO1)C(C)[C@H](OC)[C@H](C)/C=C/I
InChIInChI=1S/C25H45IO6/c1-16(2)20(27)15-23(29-6)17(3)10-11-21(32-25(28)22-9-8-14-31-22)19(5)24(30-7)18(4)12-13-26/h12-13,16-24,27H,8-11,14-15H2,1-7H3/b13-12+/t17-,18+,19?,20-,21+,22+,23-,24+/m0/s1
InChIKeyVYARXBQTXKAOIR-YLOBVQCFSA-N
MW568.53 g/mol
LogP5.15
Rot. Bonds15

About [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate

[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate (PubChem CID 162419090) has the molecular formula C25H45IO6 and a molecular weight of 568.53 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate
PubChem CID162419090
Molecular FormulaC25H45IO6
Molecular Weight568.53 g/mol
Exact Mass568.23
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate
SMILESCO[C@@H](C[C@H](O)C(C)C)[C@@H](C)CC[C@@H](OC(=O)[C@H]1CCCO1)C(C)[C@H](OC)[C@H](C)/C=C/I
InChIInChI=1S/C25H45IO6/c1-16(2)20(27)15-23(29-6)17(3)10-11-21(32-25(28)22-9-8-14-31-22)19(5)24(30-7)18(4)12-13-26/h12-13,16-24,27H,8-11,14-15H2,1-7H3/b13-12+/t17-,18+,19?,20-,21+,22+,23-,24+/m0/s1
InChIKeyVYARXBQTXKAOIR-YLOBVQCFSA-N
XLogP5.15
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate (CID 162419090) is [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate is CO[C@@H](C[C@H](O)C(C)C)[C@@H](C)CC[C@@H](OC(=O)[C@H]1CCCO1)C(C)[C@H](OC)[C@H](C)/C=C/I.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate?
The InChIKey is VYARXBQTXKAOIR-YLOBVQCFSA-N. The full InChI is InChI=1S/C25H45IO6/c1-16(2)20(27)15-23(29-6)17(3)10-11-21(32-25(28)22-9-8-14-31-22)19(5)24(30-7)18(4)12-13-26/h12-13,16-24,27H,8-11,14-15H2,1-7H3/b13-12+/t17-,18+,19?,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate?
[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate has a molecular weight of 568.53 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 162419090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).