(1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane

C15H22I2 — CID 134901884

IUPAC(1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane
SMILESCC1(C)CCC[C@@]2(C)C(=C(I)I)[C@@H]3CC[C@H]2[C@@H]31
InChIInChI=1S/C15H22I2/c1-14(2)7-4-8-15(3)10-6-5-9(11(10)14)12(15)13(16)17/h9-11H,4-8H2,1-3H3/t9-,10+,11-,15-/m1/s1
InChIKeyDEGAYKHDIMTTAR-JNIYBQFBSA-N
MW456.15 g/mol
LogP5.94
Rot. Bonds

About (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane

(1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane (PubChem CID 134901884) has the molecular formula C15H22I2 and a molecular weight of 456.15 g/mol. Its IUPAC name is (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane.

Molecular Properties

Compound Name(1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane
PubChem CID134901884
Molecular FormulaC15H22I2
Molecular Weight456.15 g/mol
Exact Mass455.98
IUPAC Name(1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane
SMILESCC1(C)CCC[C@@]2(C)C(=C(I)I)[C@@H]3CC[C@H]2[C@@H]31
InChIInChI=1S/C15H22I2/c1-14(2)7-4-8-15(3)10-6-5-9(11(10)14)12(15)13(16)17/h9-11H,4-8H2,1-3H3/t9-,10+,11-,15-/m1/s1
InChIKeyDEGAYKHDIMTTAR-JNIYBQFBSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.15
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,7R,10R)-3,3,7-trimethyltricyclo[5.5.0.02,10]dodecan-8-one
CID 134922448
methyl(tripropyl)azanium;3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane;chloride
CID 175225393
(E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine
CID 15966307
(E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine
CID 15978835
(1R,2R,6R,7R,9S)-6-hydroxy-3,3,7-trimethyltricyclo[5.4.0.02,9]undecan-8-one
CID 71524146
(E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine
CID 15967158
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
2,2-dimethylcyclohexan-1-ol
CID 557637
(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol
CID 18503891
3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-ol
CID 15025025
(1R,2S,7S,8S,9R,11R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecane-8,11-diol
CID 101316913
(10R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-ol
CID 91748036

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane?
The IUPAC name of (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane (CID 134901884) is (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane.
What is the SMILES notation for (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane?
The canonical SMILES for (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane is CC1(C)CCC[C@@]2(C)C(=C(I)I)[C@@H]3CC[C@H]2[C@@H]31.
What is the InChIKey of (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane?
The InChIKey is DEGAYKHDIMTTAR-JNIYBQFBSA-N. The full InChI is InChI=1S/C15H22I2/c1-14(2)7-4-8-15(3)10-6-5-9(11(10)14)12(15)13(16)17/h9-11H,4-8H2,1-3H3/t9-,10+,11-,15-/m1/s1.
What are the key properties of (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane?
(1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane has a molecular weight of 456.15 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,9R)-8-(diiodomethylidene)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecane is sourced from PubChem (CID 134901884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).