(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol

C19H33IO4 — CID 146530710

IUPAC(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
SMILESC=C(I)CC[C@H](O)CC[C@@H]1O[C@@H](CCC(OCC)OCC)CC1=C
InChIInChI=1S/C19H33IO4/c1-5-22-19(23-6-2)12-10-17-13-14(3)18(24-17)11-9-16(21)8-7-15(4)20/h16-19,21H,3-13H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyOYRJCQAFPNBOSL-BZSNNMDCSA-N
MW452.37 g/mol
LogP4.75
Rot. Bonds13

About (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol

(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol (PubChem CID 146530710) has the molecular formula C19H33IO4 and a molecular weight of 452.37 g/mol. Its IUPAC name is (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
PubChem CID146530710
Molecular FormulaC19H33IO4
Molecular Weight452.37 g/mol
Exact Mass452.14
IUPAC Name(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
SMILESC=C(I)CC[C@H](O)CC[C@@H]1O[C@@H](CCC(OCC)OCC)CC1=C
InChIInChI=1S/C19H33IO4/c1-5-22-19(23-6-2)12-10-17-13-14(3)18(24-17)11-9-16(21)8-7-15(4)20/h16-19,21H,3-13H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyOYRJCQAFPNBOSL-BZSNNMDCSA-N
XLogP4.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-(7-Hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol
CID 88754281
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol
CID 146529702
(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
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol
CID 146529715
(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
CID 146529722
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
CID 146529745
(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146530026
(3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146531548
(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146531549
(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146531553
(3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146531556
(3R,5R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146531558

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
The IUPAC name of (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol (CID 146530710) is (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol.
What is the SMILES notation for (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
The canonical SMILES for (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol is C=C(I)CC[C@H](O)CC[C@@H]1O[C@@H](CCC(OCC)OCC)CC1=C.
What is the InChIKey of (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
The InChIKey is OYRJCQAFPNBOSL-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H33IO4/c1-5-22-19(23-6-2)12-10-17-13-14(3)18(24-17)11-9-16(21)8-7-15(4)20/h16-19,21H,3-13H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of (3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol has a molecular weight of 452.37 g/mol, XLogP of 4.75, 13 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-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol is sourced from PubChem (CID 146530710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).