(3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

C18H31IO4 — CID 146531638

IUPAC(3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(OC)OC)CC1=C
InChIInChI=1S/C18H31IO4/c1-12(14(3)19)10-15(20)6-8-17-13(2)11-16(23-17)7-9-18(21-4)22-5/h12,15-18,20H,2-3,6-11H2,1,4-5H3/t12-,15-,16+,17+/m1/s1
InChIKeyTZORKVCOQCDGRY-VZEFYGNVSA-N
MW438.35 g/mol
LogP4.22
Rot. Bonds11

About (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

(3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 146531638) has the molecular formula C18H31IO4 and a molecular weight of 438.35 g/mol. Its IUPAC name is (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
PubChem CID146531638
Molecular FormulaC18H31IO4
Molecular Weight438.35 g/mol
Exact Mass438.13
IUPAC Name(3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(OC)OC)CC1=C
InChIInChI=1S/C18H31IO4/c1-12(14(3)19)10-15(20)6-8-17-13(2)11-16(23-17)7-9-18(21-4)22-5/h12,15-18,20H,2-3,6-11H2,1,4-5H3/t12-,15-,16+,17+/m1/s1
InChIKeyTZORKVCOQCDGRY-VZEFYGNVSA-N
XLogP4.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol
CID 89282811
(5R)-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol
CID 89799897
(3R,5R)-7-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol
CID 89799900
4Z4X2YU2MM
CID 129031595
1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 132168369
(3S,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 138679238
7-[5-(3-Hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol
CID 139377388
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-ol
CID 146529702
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 146529708
2-[2-[(2S,5S)-5-(6-iodo-5-methylhept-6-enyl)-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
CID 146529709
(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
(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
CID 146529745

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 146531638) is (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.
What is the SMILES notation for (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The canonical SMILES for (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is C=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(OC)OC)CC1=C.
What is the InChIKey of (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The InChIKey is TZORKVCOQCDGRY-VZEFYGNVSA-N. The full InChI is InChI=1S/C18H31IO4/c1-12(14(3)19)10-15(20)6-8-17-13(2)11-16(23-17)7-9-18(21-4)22-5/h12,15-18,20H,2-3,6-11H2,1,4-5H3/t12-,15-,16+,17+/m1/s1.
What are the key properties of (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
(3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 438.35 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 146531638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).