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

C22H39IO4 — CID 146531548

IUPAC(3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(OCCC)OCCC)CC1=C
InChIInChI=1S/C22H39IO4/c1-6-12-25-22(26-13-7-2)11-9-20-15-17(4)21(27-20)10-8-19(24)14-16(3)18(5)23/h16,19-22,24H,4-15H2,1-3H3/t16-,19-,20+,21+/m1/s1
InChIKeyPZYJCQJRVSVBNS-DBOLQNLKSA-N
MW494.45 g/mol
LogP5.78
Rot. Bonds15

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

(3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 146531548) has the molecular formula C22H39IO4 and a molecular weight of 494.45 g/mol. Its IUPAC name is (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
PubChem CID146531548
Molecular FormulaC22H39IO4
Molecular Weight494.45 g/mol
Exact Mass494.19
IUPAC Name(3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(OCCC)OCCC)CC1=C
InChIInChI=1S/C22H39IO4/c1-6-12-25-22(26-13-7-2)11-9-20-15-17(4)21(27-20)10-8-19(24)14-16(3)18(5)23/h16,19-22,24H,4-15H2,1-3H3/t16-,19-,20+,21+/m1/s1
InChIKeyPZYJCQJRVSVBNS-DBOLQNLKSA-N
XLogP5.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.78
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

CID 129031595
CID 129031595
CID 132168369
CID 132168369
CID 138679238
CID 138679238
CID 146529702
CID 146529702
CID 146529708
CID 146529708
CID 146529709
CID 146529709
CID 146529722
CID 146529722
CID 146529745
CID 146529745
CID 146530026
CID 146530026
CID 146530029
CID 146530029
CID 146530704
CID 146530704
CID 146530710
CID 146530710

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 146531548) is (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.
What is the SMILES notation for (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The canonical SMILES for (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is C=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(OCCC)OCCC)CC1=C.
What is the InChIKey of (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The InChIKey is PZYJCQJRVSVBNS-DBOLQNLKSA-N. The full InChI is InChI=1S/C22H39IO4/c1-6-12-25-22(26-13-7-2)11-9-20-15-17(4)21(27-20)10-8-19(24)14-16(3)18(5)23/h16,19-22,24H,4-15H2,1-3H3/t16-,19-,20+,21+/m1/s1.
What are the key properties of (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
(3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 494.45 g/mol, XLogP of 5.78, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2S,5S)-5-(3,3-dipropoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 146531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).