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

C17H27IO4 — CID 146529745

IUPAC(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
SMILESC=C(I)CC[C@H](O)CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C
InChIInChI=1S/C17H27IO4/c1-12-11-15(6-8-17-20-9-10-21-17)22-16(12)7-5-14(19)4-3-13(2)18/h14-17,19H,1-11H2/t14-,15-,16-/m0/s1
InChIKeyGULHSRNXJPGKGF-JYJNAYRXSA-N
MW422.30 g/mol
LogP3.72
Rot. Bonds9

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

(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol (PubChem CID 146529745) has the molecular formula C17H27IO4 and a molecular weight of 422.30 g/mol. Its IUPAC name is (3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-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-iodohept-6-en-3-ol
PubChem CID146529745
Molecular FormulaC17H27IO4
Molecular Weight422.30 g/mol
Exact Mass422.10
IUPAC Name(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
SMILESC=C(I)CC[C@H](O)CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C
InChIInChI=1S/C17H27IO4/c1-12-11-15(6-8-17-20-9-10-21-17)22-16(12)7-5-14(19)4-3-13(2)18/h14-17,19H,1-11H2/t14-,15-,16-/m0/s1
InChIKeyGULHSRNXJPGKGF-JYJNAYRXSA-N
XLogP3.72
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.72
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'}

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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-iodohept-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-iodohept-6-en-3-ol (CID 146529745) is (3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-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-iodohept-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-iodohept-6-en-3-ol is C=C(I)CC[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-iodohept-6-en-3-ol?
The InChIKey is GULHSRNXJPGKGF-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H27IO4/c1-12-11-15(6-8-17-20-9-10-21-17)22-16(12)7-5-14(19)4-3-13(2)18/h14-17,19H,1-11H2/t14-,15-,16-/m0/s1.
What are the key properties of (3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol has a molecular weight of 422.30 g/mol, XLogP of 3.72, 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-iodohept-6-en-3-ol is sourced from PubChem (CID 146529745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).