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

C19H29IO4 — CID 146529702

IUPAC(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol
SMILESC=C(I)C(=C)C[C@H](O)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C
InChIInChI=1S/C19H29IO4/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/h16-19,21H,1-12H2/t16-,17+,18+/m1/s1
InChIKeyPFCYLVISOAJWLH-SQNIBIBYSA-N
MW448.34 g/mol
LogP4.28
Rot. Bonds9

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

(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol (PubChem CID 146529702) has the molecular formula C19H29IO4 and a molecular weight of 448.34 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-methylidenehept-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-methylidenehept-6-en-3-ol
PubChem CID146529702
Molecular FormulaC19H29IO4
Molecular Weight448.34 g/mol
Exact Mass448.11
IUPAC Name(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol
SMILESC=C(I)C(=C)C[C@H](O)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C
InChIInChI=1S/C19H29IO4/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/h16-19,21H,1-12H2/t16-,17+,18+/m1/s1
InChIKeyPFCYLVISOAJWLH-SQNIBIBYSA-N
XLogP4.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.28
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(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)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
CID 146530710
(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-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146531561
(3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146531638
(3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 153467348

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-methylidenehept-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-methylidenehept-6-en-3-ol (CID 146529702) is (3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-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-methylidenehept-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-methylidenehept-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-methylidenehept-6-en-3-ol?
The InChIKey is PFCYLVISOAJWLH-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H29IO4/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/h16-19,21H,1-12H2/t16-,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-methylidenehept-6-en-3-ol?
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol has a molecular weight of 448.34 g/mol, XLogP of 4.28, 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-methylidenehept-6-en-3-ol is sourced from PubChem (CID 146529702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).