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

C18H27IO4 — CID 146529715

IUPAC(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-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](CCC2OCCO2)CC1=C
InChIInChI=1S/C18H27IO4/c1-12(14(3)19)10-15(20)4-6-17-13(2)11-16(23-17)5-7-18-21-8-9-22-18/h15-18,20H,1-11H2/t15-,16+,17+/m1/s1
InChIKeyZKGKLYRFGFMBJP-IKGGRYGDSA-N
MW434.31 g/mol
LogP3.89
Rot. Bonds9

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

(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol (PubChem CID 146529715) has the molecular formula C18H27IO4 and a molecular weight of 434.31 g/mol. Its IUPAC name is (3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-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-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol
PubChem CID146529715
Molecular FormulaC18H27IO4
Molecular Weight434.31 g/mol
Exact Mass434.10
IUPAC Name(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-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](CCC2OCCO2)CC1=C
InChIInChI=1S/C18H27IO4/c1-12(14(3)19)10-15(20)4-6-17-13(2)11-16(23-17)5-7-18-21-8-9-22-18/h15-18,20H,1-11H2/t15-,16+,17+/m1/s1
InChIKeyZKGKLYRFGFMBJP-IKGGRYGDSA-N
XLogP3.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-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-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol (CID 146529715) is (3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-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-dioxolan-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-dioxolan-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](CCC2OCCO2)CC1=C.
What is the InChIKey of (3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol?
The InChIKey is ZKGKLYRFGFMBJP-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H27IO4/c1-12(14(3)19)10-15(20)4-6-17-13(2)11-16(23-17)5-7-18-21-8-9-22-18/h15-18,20H,1-11H2/t15-,16+,17+/m1/s1.
What are the key properties of (3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol?
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol has a molecular weight of 434.31 g/mol, XLogP of 3.89, 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-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol is sourced from PubChem (CID 146529715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).