[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate

C22H35IO4 — CID 139357138

IUPAC[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CC2(C3(O)CCCC3)CC1C(C1(O)CCCC1)C2
InChIInChI=1S/C22H35IO4/c1-3-19(2,23)18(24)27-17-14-20(22(26)10-6-7-11-22)12-15(17)16(13-20)21(25)8-4-5-9-21/h15-17,25-26H,3-14H2,1-2H3
InChIKeyLIQPXWJIMVNFGP-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.53
Rot. Bonds5

About [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate

[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate (PubChem CID 139357138) has the molecular formula C22H35IO4 and a molecular weight of 490.42 g/mol. Its IUPAC name is [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate
PubChem CID139357138
Molecular FormulaC22H35IO4
Molecular Weight490.42 g/mol
Exact Mass490.16
IUPAC Name[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CC2(C3(O)CCCC3)CC1C(C1(O)CCCC1)C2
InChIInChI=1S/C22H35IO4/c1-3-19(2,23)18(24)27-17-14-20(22(26)10-6-7-11-22)12-15(17)16(13-20)21(25)8-4-5-9-21/h15-17,25-26H,3-14H2,1-2H3
InChIKeyLIQPXWJIMVNFGP-UHFFFAOYSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate
CID 163524833
(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate
CID 129168602
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
CID 134565509
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate
CID 138474334
(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate
CID 134565519
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate
CID 130310997
(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
CID 138474302
(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
CID 129168469
[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate
CID 163432299
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate
CID 134565456
(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
CID 59854404

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate?
The IUPAC name of [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate (CID 139357138) is [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1CC2(C3(O)CCCC3)CC1C(C1(O)CCCC1)C2.
What is the InChIKey of [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate?
The InChIKey is LIQPXWJIMVNFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35IO4/c1-3-19(2,23)18(24)27-17-14-20(22(26)10-6-7-11-22)12-15(17)16(13-20)21(25)8-4-5-9-21/h15-17,25-26H,3-14H2,1-2H3.
What are the key properties of [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate?
[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate has a molecular weight of 490.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 139357138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).