(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

C18H29IO4 — CID 146530026

IUPAC(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
SMILESC=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@@H](O)C[C@H](C)C(=C)I
InChIInChI=1S/C18H29IO4/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/h12,15-18,20H,2-11H2,1H3/t12-,15+,16-,17-/m0/s1
InChIKeyCAXVMISKRGDTID-IEAZIUSSSA-N
MW436.33 g/mol
LogP3.97
Rot. Bonds9

About (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

(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 (PubChem CID 146530026) has the molecular formula C18H29IO4 and a molecular weight of 436.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146530026
Molecular FormulaC18H29IO4
Molecular Weight436.33 g/mol
Exact Mass436.11
IUPAC Name(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
SMILESC=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@@H](O)C[C@H](C)C(=C)I
InChIInChI=1S/C18H29IO4/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/h12,15-18,20H,2-11H2,1H3/t12-,15+,16-,17-/m0/s1
InChIKeyCAXVMISKRGDTID-IEAZIUSSSA-N
XLogP3.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.97
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,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@@H](O)C[C@H](C)C(=C)I.
What is the InChIKey of (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?
The InChIKey is CAXVMISKRGDTID-IEAZIUSSSA-N. The full InChI is InChI=1S/C18H29IO4/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/h12,15-18,20H,2-11H2,1H3/t12-,15+,16-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.33 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146530026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).