1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol

C27H34Cl2O4 — CID 135215491

IUPAC1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OCC(O)CCl)cc32)c2cc(OCC(O)CCl)ccc21
InChIInChI=1S/C27H34Cl2O4/c1-25(2)15-27(23-9-19(5-7-21(23)25)32-13-17(30)11-28)16-26(3,4)22-8-6-20(10-24(22)27)33-14-18(31)12-29/h5-10,17-18,30-31H,11-16H2,1-4H3
InChIKeySERIIBFHGXFUQS-UHFFFAOYSA-N
MW493.47 g/mol
LogP5.29
Rot. Bonds8

About 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol

1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol (PubChem CID 135215491) has the molecular formula C27H34Cl2O4 and a molecular weight of 493.47 g/mol. Its IUPAC name is 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol
PubChem CID135215491
Molecular FormulaC27H34Cl2O4
Molecular Weight493.47 g/mol
Exact Mass492.18
IUPAC Name1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OCC(O)CCl)cc32)c2cc(OCC(O)CCl)ccc21
InChIInChI=1S/C27H34Cl2O4/c1-25(2)15-27(23-9-19(5-7-21(23)25)32-13-17(30)11-28)16-26(3,4)22-8-6-20(10-24(22)27)33-14-18(31)12-29/h5-10,17-18,30-31H,11-16H2,1-4H3
InChIKeySERIIBFHGXFUQS-UHFFFAOYSA-N
XLogP5.29
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol (CID 135215491) is 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol is CC1(C)CC2(CC(C)(C)c3ccc(OCC(O)CCl)cc32)c2cc(OCC(O)CCl)ccc21.
What is the InChIKey of 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol?
The InChIKey is SERIIBFHGXFUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2O4/c1-25(2)15-27(23-9-19(5-7-21(23)25)32-13-17(30)11-28)16-26(3,4)22-8-6-20(10-24(22)27)33-14-18(31)12-29/h5-10,17-18,30-31H,11-16H2,1-4H3.
What are the key properties of 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol?
1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol has a molecular weight of 493.47 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[5'-(3-chloro-2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol is sourced from PubChem (CID 135215491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).