(1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one

C14H21IO — CID 10382065

IUPAC(1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one
SMILESCC1(C)C[C@H]2[C@@H](C1)[C@]1(CI)CCCC(=O)[C@H]21
InChIInChI=1S/C14H21IO/c1-13(2)6-9-10(7-13)14(8-15)5-3-4-11(16)12(9)14/h9-10,12H,3-8H2,1-2H3/t9-,10+,12-,14+/m0/s1
InChIKeyXJSRXMQQADPBHQ-HEQLZXTPSA-N
MW332.23 g/mol
LogP3.84
Rot. Bonds1

About (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one

(1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one (PubChem CID 10382065) has the molecular formula C14H21IO and a molecular weight of 332.23 g/mol. Its IUPAC name is (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one.

Molecular Properties

Compound Name(1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one
PubChem CID10382065
Molecular FormulaC14H21IO
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Name(1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one
SMILESCC1(C)C[C@H]2[C@@H](C1)[C@]1(CI)CCCC(=O)[C@H]21
InChIInChI=1S/C14H21IO/c1-13(2)6-9-10(7-13)14(8-15)5-3-4-11(16)12(9)14/h9-10,12H,3-8H2,1-2H3/t9-,10+,12-,14+/m0/s1
InChIKeyXJSRXMQQADPBHQ-HEQLZXTPSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one?
The IUPAC name of (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one (CID 10382065) is (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one.
What is the SMILES notation for (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one?
The canonical SMILES for (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one is CC1(C)C[C@H]2[C@@H](C1)[C@]1(CI)CCCC(=O)[C@H]21.
What is the InChIKey of (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one?
The InChIKey is XJSRXMQQADPBHQ-HEQLZXTPSA-N. The full InChI is InChI=1S/C14H21IO/c1-13(2)6-9-10(7-13)14(8-15)5-3-4-11(16)12(9)14/h9-10,12H,3-8H2,1-2H3/t9-,10+,12-,14+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one?
(1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one has a molecular weight of 332.23 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one is sourced from PubChem (CID 10382065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).