(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

C19H31IO4 — CID 146529708

IUPAC(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C
InChIInChI=1S/C19H31IO4/c1-13(15(3)20)11-16(21)5-7-18-14(2)12-17(24-18)6-8-19-22-9-4-10-23-19/h13,16-19,21H,2-12H2,1H3/t13?,16-,17+,18+/m1/s1
InChIKeyFOTUEZDNOAOOOO-LLHIWASSSA-N
MW450.36 g/mol
LogP4.36
Rot. Bonds9

About (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 146529708) has the molecular formula C19H31IO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
PubChem CID146529708
Molecular FormulaC19H31IO4
Molecular Weight450.36 g/mol
Exact Mass450.13
IUPAC Name(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C
InChIInChI=1S/C19H31IO4/c1-13(15(3)20)11-16(21)5-7-18-14(2)12-17(24-18)6-8-19-22-9-4-10-23-19/h13,16-19,21H,2-12H2,1H3/t13?,16-,17+,18+/m1/s1
InChIKeyFOTUEZDNOAOOOO-LLHIWASSSA-N
XLogP4.36
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 129031595
CID 129031595
CID 132168369
CID 132168369
CID 138679238
CID 138679238
CID 146529702
CID 146529702
CID 146529709
CID 146529709
CID 146529722
CID 146529722
CID 146530026
CID 146530026
CID 146530029
CID 146530029
CID 146530704
CID 146530704
CID 146530710
CID 146530710
CID 146531548
CID 146531548
CID 146531549
CID 146531549

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 146529708) is (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.
What is the SMILES notation for (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The canonical SMILES for (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is C=C(I)C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C.
What is the InChIKey of (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The InChIKey is FOTUEZDNOAOOOO-LLHIWASSSA-N. The full InChI is InChI=1S/C19H31IO4/c1-13(15(3)20)11-16(21)5-7-18-14(2)12-17(24-18)6-8-19-22-9-4-10-23-19/h13,16-19,21H,2-12H2,1H3/t13?,16-,17+,18+/m1/s1.
What are the key properties of (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 450.36 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 146529708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).