(1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol

C18H24I2O2 — CID 98556858

IUPAC(1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol
SMILESO[C@H]1CC[C@H]2[C@H]3[C@@H](I)[C@@H]4[C@@H]5[C@H]3[C@H]([C@H](I)[C@H]5[C@H]3CC[C@H](O)[C@@H]34)[C@@H]21
InChIInChI=1S/C18H24I2O2/c19-17-11-5-1-3-7(21)9(5)15-13(11)14-12(18(15)20)6-2-4-8(22)10(6)16(14)17/h5-18,21-22H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12+,13-,14-,15-,16+,17+,18+/m0/s1
InChIKeyQTTBMGMBEGMWKJ-YSFHPUCMSA-N
MW526.20 g/mol
LogP3.12
Rot. Bonds

About (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol

(1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol (PubChem CID 98556858) has the molecular formula C18H24I2O2 and a molecular weight of 526.20 g/mol. Its IUPAC name is (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol.

Molecular Properties

Compound Name(1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol
PubChem CID98556858
Molecular FormulaC18H24I2O2
Molecular Weight526.20 g/mol
Exact Mass525.99
IUPAC Name(1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol
SMILESO[C@H]1CC[C@H]2[C@H]3[C@@H](I)[C@@H]4[C@@H]5[C@H]3[C@H]([C@H](I)[C@H]5[C@H]3CC[C@H](O)[C@@H]34)[C@@H]21
InChIInChI=1S/C18H24I2O2/c19-17-11-5-1-3-7(21)9(5)15-13(11)14-12(18(15)20)6-2-4-8(22)10(6)16(14)17/h5-18,21-22H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12+,13-,14-,15-,16+,17+,18+/m0/s1
InChIKeyQTTBMGMBEGMWKJ-YSFHPUCMSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.20
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol with MolForge

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Related Compounds

(1R,2S,3S,6S,7S,8R,9S,10S,11S,14R,15R,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol
CID 98556860
(1S,2R,3R,4S,5R,6S,7R,8S,9R,10S)-6,10-diiodopentacyclo[5.3.0.02,5.03,9.04,8]decane
CID 98555283
2-cyclopentylcyclobutan-1-ol
CID 154017265
2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalen-1-ol
CID 142978793
(1R,2R,3S,4R,5R,6R,7S,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-ol
CID 2304080
(1R,2R,3S,4R,5R,6R,7S,8R,9R,10S)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-ol
CID 129421495
(1S,2R,3R,6R,7R)-tricyclo[5.3.0.02,6]decan-3-ol
CID 39353118
(1R,6R)-6-aminobicyclo[3.1.0]hexan-2-ol
CID 83814962
pentacyclo[4.4.0.02,8.03,5.04,7]decane
CID 90487238
(1S,5S,6S)-6-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
CID 131201890
(1S,2S,3R,6S,7S)-tricyclo[5.2.1.02,6]decan-3-ol
CID 98561743
(1R,2R,3R,4R,5S,7R,8S,9R,10S)-pentacyclo[6.4.0.02,10.03,7.04,9]dodecan-5-ol
CID 98556285

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol?
The IUPAC name of (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol (CID 98556858) is (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol.
What is the SMILES notation for (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol?
The canonical SMILES for (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol is O[C@H]1CC[C@H]2[C@H]3[C@@H](I)[C@@H]4[C@@H]5[C@H]3[C@H]([C@H](I)[C@H]5[C@H]3CC[C@H](O)[C@@H]34)[C@@H]21.
What is the InChIKey of (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol?
The InChIKey is QTTBMGMBEGMWKJ-YSFHPUCMSA-N. The full InChI is InChI=1S/C18H24I2O2/c19-17-11-5-1-3-7(21)9(5)15-13(11)14-12(18(15)20)6-2-4-8(22)10(6)16(14)17/h5-18,21-22H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12+,13-,14-,15-,16+,17+,18+/m0/s1.
What are the key properties of (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol?
(1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol has a molecular weight of 526.20 g/mol, XLogP of 3.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,7R,8R,9R,10S,11S,14S,15S,16R,17R,18R)-8,18-diiodohexacyclo[13.2.1.02,6.07,17.09,16.010,14]octadecane-3,11-diol is sourced from PubChem (CID 98556858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).