(1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene

C15H21IO2 — CID 11405712

IUPAC(1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene
SMILESIC1=C[C@@H]2CCCC[C@]23[C@@H](C1)O[C@@H]1OCCC[C@@H]13
InChIInChI=1S/C15H21IO2/c16-11-8-10-4-1-2-6-15(10)12-5-3-7-17-14(12)18-13(15)9-11/h8,10,12-14H,1-7,9H2/t10-,12-,13+,14-,15-/m0/s1
InChIKeyCMLNMQITRRVZGI-DJIJKHNZSA-N
MW360.24 g/mol
LogP4.04
Rot. Bonds

About (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene

(1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene (PubChem CID 11405712) has the molecular formula C15H21IO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene.

Molecular Properties

Compound Name(1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene
PubChem CID11405712
Molecular FormulaC15H21IO2
Molecular Weight360.24 g/mol
Exact Mass360.06
IUPAC Name(1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene
SMILESIC1=C[C@@H]2CCCC[C@]23[C@@H](C1)O[C@@H]1OCCC[C@@H]13
InChIInChI=1S/C15H21IO2/c16-11-8-10-4-1-2-6-15(10)12-5-3-7-17-14(12)18-13(15)9-11/h8,10,12-14H,1-7,9H2/t10-,12-,13+,14-,15-/m0/s1
InChIKeyCMLNMQITRRVZGI-DJIJKHNZSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene?
The IUPAC name of (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene (CID 11405712) is (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene.
What is the SMILES notation for (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene?
The canonical SMILES for (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene is IC1=C[C@@H]2CCCC[C@]23[C@@H](C1)O[C@@H]1OCCC[C@@H]13.
What is the InChIKey of (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene?
The InChIKey is CMLNMQITRRVZGI-DJIJKHNZSA-N. The full InChI is InChI=1S/C15H21IO2/c16-11-8-10-4-1-2-6-15(10)12-5-3-7-17-14(12)18-13(15)9-11/h8,10,12-14H,1-7,9H2/t10-,12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene?
(1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene has a molecular weight of 360.24 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene is sourced from PubChem (CID 11405712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).