2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane

C19H31IO3 — CID 146530704

IUPAC2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
SMILESC=C(I)CC[C@@H](C)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C
InChIInChI=1S/C19H31IO3/c1-14(5-7-16(3)20)6-9-18-15(2)13-17(23-18)8-10-19-21-11-4-12-22-19/h14,17-19H,2-13H2,1H3/t14-,17+,18+/m1/s1
InChIKeyHRCRXAQUYUDQDT-JLSDUUJJSA-N
MW434.36 g/mol
LogP5.39
Rot. Bonds9

About 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane

2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane (PubChem CID 146530704) has the molecular formula C19H31IO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
PubChem CID146530704
Molecular FormulaC19H31IO3
Molecular Weight434.36 g/mol
Exact Mass434.13
IUPAC Name2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
SMILESC=C(I)CC[C@@H](C)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C
InChIInChI=1S/C19H31IO3/c1-14(5-7-16(3)20)6-9-18-15(2)13-17(23-18)8-10-19-21-11-4-12-22-19/h14,17-19H,2-13H2,1H3/t14-,17+,18+/m1/s1
InChIKeyHRCRXAQUYUDQDT-JLSDUUJJSA-N
XLogP5.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-iodohept-6-en-3-yl] methanesulfonate
CID 146529707
(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
2-[2-[(5S)-5-(6-methylhept-6-enyl)-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
CID 146530707
5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane
CID 18716228
[(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
CID 146530708
(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
CID 58077700
3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
CID 90211081
[(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
CID 159096546
(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol
CID 161462593
(3S)-5-methyl-1-[(2S,5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-ol
CID 159280179
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
CID 159288385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane (CID 146530704) is 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane is C=C(I)CC[C@@H](C)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C.
What is the InChIKey of 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The InChIKey is HRCRXAQUYUDQDT-JLSDUUJJSA-N. The full InChI is InChI=1S/C19H31IO3/c1-14(5-7-16(3)20)6-9-18-15(2)13-17(23-18)8-10-19-21-11-4-12-22-19/h14,17-19H,2-13H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane has a molecular weight of 434.36 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 146530704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).