(5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate

C28H36O4 — CID 59932882

IUPAC(5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C1(c3cc(OC)ccc3C(C)(C)C1(C)C)C(C)(C)C2(C)C
InChIInChI=1S/C28H36O4/c1-24(2)19-13-11-17(30-9)15-21(19)28(26(24,5)6)22-16-18(32-23(29)31-10)12-14-20(22)25(3,4)27(28,7)8/h11-16H,1-10H3
InChIKeyUMJJRBNCAXUQOZ-UHFFFAOYSA-N
MW436.59 g/mol
LogP6.76
Rot. Bonds2

About (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate

(5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate (PubChem CID 59932882) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate.

Molecular Properties

Compound Name(5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate
PubChem CID59932882
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name(5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C1(c3cc(OC)ccc3C(C)(C)C1(C)C)C(C)(C)C2(C)C
InChIInChI=1S/C28H36O4/c1-24(2)19-13-11-17(30-9)15-21(19)28(26(24,5)6)22-16-18(32-23(29)31-10)12-14-20(22)25(3,4)27(28,7)8/h11-16H,1-10H3
InChIKeyUMJJRBNCAXUQOZ-UHFFFAOYSA-N
XLogP6.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate?
The IUPAC name of (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate (CID 59932882) is (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate.
What is the SMILES notation for (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate?
The canonical SMILES for (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate is COC(=O)Oc1ccc2c(c1)C1(c3cc(OC)ccc3C(C)(C)C1(C)C)C(C)(C)C2(C)C.
What is the InChIKey of (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate?
The InChIKey is UMJJRBNCAXUQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-24(2)19-13-11-17(30-9)15-21(19)28(26(24,5)6)22-16-18(32-23(29)31-10)12-14-20(22)25(3,4)27(28,7)8/h11-16H,1-10H3.
What are the key properties of (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate?
(5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate has a molecular weight of 436.59 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1,1,1',1',2,2,2',2'-octamethyl-3,3'-spirobi[indene]-5'-yl) methyl carbonate is sourced from PubChem (CID 59932882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).