(1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

C22H30Cl2O6 — CID 10695308

IUPAC(1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=CC[C@](O)([C@H](OCc1c(Cl)cccc1Cl)[C@H]1COC(C)(C)O1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H30Cl2O6/c1-6-10-22(25,18-13-28-21(4,5)30-18)19(17-12-27-20(2,3)29-17)26-11-14-15(23)8-7-9-16(14)24/h6-9,17-19,25H,1,10-13H2,2-5H3/t17-,18-,19-,22-/m1/s1
InChIKeyUAMOPZKHULAPAQ-JPAWQOSXSA-N
MW461.38 g/mol
LogP4.49
Rot. Bonds8

About (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

(1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (PubChem CID 10695308) has the molecular formula C22H30Cl2O6 and a molecular weight of 461.38 g/mol. Its IUPAC name is (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
PubChem CID10695308
Molecular FormulaC22H30Cl2O6
Molecular Weight461.38 g/mol
Exact Mass460.14
IUPAC Name(1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=CC[C@](O)([C@H](OCc1c(Cl)cccc1Cl)[C@H]1COC(C)(C)O1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H30Cl2O6/c1-6-10-22(25,18-13-28-21(4,5)30-18)19(17-12-27-20(2,3)29-17)26-11-14-15(23)8-7-9-16(14)24/h6-9,17-19,25H,1,10-13H2,2-5H3/t17-,18-,19-,22-/m1/s1
InChIKeyUAMOPZKHULAPAQ-JPAWQOSXSA-N
XLogP4.49
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The IUPAC name of (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (CID 10695308) is (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The canonical SMILES for (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is C=CC[C@](O)([C@H](OCc1c(Cl)cccc1Cl)[C@H]1COC(C)(C)O1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The InChIKey is UAMOPZKHULAPAQ-JPAWQOSXSA-N. The full InChI is InChI=1S/C22H30Cl2O6/c1-6-10-22(25,18-13-28-21(4,5)30-18)19(17-12-27-20(2,3)29-17)26-11-14-15(23)8-7-9-16(14)24/h6-9,17-19,25H,1,10-13H2,2-5H3/t17-,18-,19-,22-/m1/s1.
What are the key properties of (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
(1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol has a molecular weight of 461.38 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 10695308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).