[1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate

C19H17IO3 — CID 10047738

IUPAC[1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate
SMILESCC(=O)OC(CI)C1(O)c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C19H17IO3/c1-13(21)23-18(12-20)19(22)16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)19/h2-11,18,22H,12H2,1H3
InChIKeyQOKKRIYZMYTUEJ-UHFFFAOYSA-N
MW420.25 g/mol
LogP3.77
Rot. Bonds3

About [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate

[1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate (PubChem CID 10047738) has the molecular formula C19H17IO3 and a molecular weight of 420.25 g/mol. Its IUPAC name is [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate.

Molecular Properties

Compound Name[1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate
PubChem CID10047738
Molecular FormulaC19H17IO3
Molecular Weight420.25 g/mol
Exact Mass420.02
IUPAC Name[1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate
SMILESCC(=O)OC(CI)C1(O)c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C19H17IO3/c1-13(21)23-18(12-20)19(22)16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)19/h2-11,18,22H,12H2,1H3
InChIKeyQOKKRIYZMYTUEJ-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxyinden-1-yl)ethyl acetate
CID 175294687
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylic acid
CID 134096624
(1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate
CID 22731584
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2-(1-methoxyinden-1-yl)acetic acid
CID 13445754
[2-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol
CID 18626557
4-[(1-iodo-2H-naphthalen-1-yl)oxy]pentan-2-ol
CID 139990364
(2R)-2-amino-3-[[2-(4-methylphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid
CID 70053909
[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate
CID 10624516
1-methoxyinden-1-ol
CID 22755553
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate?
The IUPAC name of [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate (CID 10047738) is [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate.
What is the SMILES notation for [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate?
The canonical SMILES for [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate is CC(=O)OC(CI)C1(O)c2ccccc2C=Cc2ccccc21.
What is the InChIKey of [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate?
The InChIKey is QOKKRIYZMYTUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IO3/c1-13(21)23-18(12-20)19(22)16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)19/h2-11,18,22H,12H2,1H3.
What are the key properties of [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate?
[1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate has a molecular weight of 420.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate is sourced from PubChem (CID 10047738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).