[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C18H27IO6 — CID 176899495

IUPAC[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C\[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIInChI=1S/C18H27IO6/c1-11-5-6-15(24-13(3)20)18(4,23)8-7-14(21)9-16(22)25-17(11)12(2)10-19/h5-6,10-11,14-15,17,21,23H,7-9H2,1-4H3/b6-5-,12-10+/t11-,14+,15-,17-,18+/m0/s1
InChIKeySOQMPMPDUGKWRT-ZHRRDXPMSA-N
MW466.31 g/mol
LogP2.66
Rot. Bonds2

About [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 176899495) has the molecular formula C18H27IO6 and a molecular weight of 466.31 g/mol. Its IUPAC name is [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID176899495
Molecular FormulaC18H27IO6
Molecular Weight466.31 g/mol
Exact Mass466.09
IUPAC Name[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C\[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIInChI=1S/C18H27IO6/c1-11-5-6-15(24-13(3)20)18(4,23)8-7-14(21)9-16(22)25-17(11)12(2)10-19/h5-6,10-11,14-15,17,21,23H,7-9H2,1-4H3/b6-5-,12-10+/t11-,14+,15-,17-,18+/m0/s1
InChIKeySOQMPMPDUGKWRT-ZHRRDXPMSA-N
XLogP2.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 164821961
[(4E)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 87211083
[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 155783657
[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146173259
[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-(dimethylcarbamoyloxy)-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146173313
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(dimethylcarbamoyloxy)-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146188442
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146191415
[(4E)-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 143547378
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-8-phenylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146188409
[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 162857841
[(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 21024102
[7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 123394390

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 176899495) is [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C\[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O)CC[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is SOQMPMPDUGKWRT-ZHRRDXPMSA-N. The full InChI is InChI=1S/C18H27IO6/c1-11-5-6-15(24-13(3)20)18(4,23)8-7-14(21)9-16(22)25-17(11)12(2)10-19/h5-6,10-11,14-15,17,21,23H,7-9H2,1-4H3/b6-5-,12-10+/t11-,14+,15-,17-,18+/m0/s1.
What are the key properties of [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 466.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 176899495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).