(2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol

C10H19IO5 — CID 162517826

IUPAC(2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol
SMILESC=C[C@@H](OCOC)[C@H](O)[C@@H](CI)OCOC
InChIInChI=1S/C10H19IO5/c1-4-8(15-6-13-2)10(12)9(5-11)16-7-14-3/h4,8-10,12H,1,5-7H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyBSCCABMKILAGSY-BBBLOLIVSA-N
MW346.16 g/mol
LogP0.95
Rot. Bonds10

About (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol

(2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol (PubChem CID 162517826) has the molecular formula C10H19IO5 and a molecular weight of 346.16 g/mol. Its IUPAC name is (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol
PubChem CID162517826
Molecular FormulaC10H19IO5
Molecular Weight346.16 g/mol
Exact Mass346.03
IUPAC Name(2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol
SMILESC=C[C@@H](OCOC)[C@H](O)[C@@H](CI)OCOC
InChIInChI=1S/C10H19IO5/c1-4-8(15-6-13-2)10(12)9(5-11)16-7-14-3/h4,8-10,12H,1,5-7H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyBSCCABMKILAGSY-BBBLOLIVSA-N
XLogP0.95
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

4-Penten-2-ol, 3-[(2-methoxyethoxy)methoxy]-, (2S,3S)-
CID 11424055
4-(Methoxymethoxy)hex-5-en-3-ol
CID 12916897
(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-ol
CID 24823369
(4S,6R)-6-(2-methoxyethoxymethoxy)octa-1,7-dien-4-ol
CID 71567153
(4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol
CID 102144558
(4R,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol
CID 102144559
(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-ol
CID 124647096
(2R,3R,4R)-1-iodo-4-(methoxymethoxy)oct-7-ene-2,3-diol
CID 134832287
(2S,3R,4R)-1-(methoxymethoxy)hex-5-ene-2,3,4-triol
CID 134860895
3-(4,5-Dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol
CID 57052987
Hex-5-ene-1,2,3-triol;1-prop-2-enoxyethanol
CID 141738084
(2R,3S,4R)-2,4-bis(methoxymethoxy)hex-5-ene-1,3-diol
CID 162517827

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol?
The IUPAC name of (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol (CID 162517826) is (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol.
What is the SMILES notation for (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol?
The canonical SMILES for (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol is C=C[C@@H](OCOC)[C@H](O)[C@@H](CI)OCOC.
What is the InChIKey of (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol?
The InChIKey is BSCCABMKILAGSY-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H19IO5/c1-4-8(15-6-13-2)10(12)9(5-11)16-7-14-3/h4,8-10,12H,1,5-7H2,2-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol?
(2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol has a molecular weight of 346.16 g/mol, XLogP of 0.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-iodo-2,4-bis(methoxymethoxy)hex-5-en-3-ol is sourced from PubChem (CID 162517826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).