3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol

C22H40O6 — CID 11101436

IUPAC3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
SMILESCC1(C)O[C@H](CC/C=C\CC[C@H]2OC(C)(C)O[C@@H]2CCCO)[C@@H](CCCO)O1
InChIInChI=1S/C22H40O6/c1-21(2)25-17(19(27-21)13-9-15-23)11-7-5-6-8-12-18-20(14-10-16-24)28-22(3,4)26-18/h5-6,17-20,23-24H,7-16H2,1-4H3/b6-5-/t17-,18-,19-,20-/m1/s1
InChIKeyGWENXRQWGVRVMI-KGTDMUDKSA-N
MW400.56 g/mol
LogP3.69
Rot. Bonds12

About 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol

3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol (PubChem CID 11101436) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
PubChem CID11101436
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
SMILESCC1(C)O[C@H](CC/C=C\CC[C@H]2OC(C)(C)O[C@@H]2CCCO)[C@@H](CCCO)O1
InChIInChI=1S/C22H40O6/c1-21(2)25-17(19(27-21)13-9-15-23)11-7-5-6-8-12-18-20(14-10-16-24)28-22(3,4)26-18/h5-6,17-20,23-24H,7-16H2,1-4H3/b6-5-/t17-,18-,19-,20-/m1/s1
InChIKeyGWENXRQWGVRVMI-KGTDMUDKSA-N
XLogP3.69
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10538904
(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
(E)-5-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 11078469
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(2R)-1-[(3aR,5R,6R,6aR)-5-(3-hydroxypropyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-ol
CID 10038235
(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one
CID 10717884
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
CID 134858700
4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one
CID 10770098
4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one
CID 11802338

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The IUPAC name of 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol (CID 11101436) is 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol.
What is the SMILES notation for 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The canonical SMILES for 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol is CC1(C)O[C@H](CC/C=C\CC[C@H]2OC(C)(C)O[C@@H]2CCCO)[C@@H](CCCO)O1.
What is the InChIKey of 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The InChIKey is GWENXRQWGVRVMI-KGTDMUDKSA-N. The full InChI is InChI=1S/C22H40O6/c1-21(2)25-17(19(27-21)13-9-15-23)11-7-5-6-8-12-18-20(14-10-16-24)28-22(3,4)26-18/h5-6,17-20,23-24H,7-16H2,1-4H3/b6-5-/t17-,18-,19-,20-/m1/s1.
What are the key properties of 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol has a molecular weight of 400.56 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol is sourced from PubChem (CID 11101436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).