methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate

C20H20O3 — CID 58999397

IUPACmethyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C1(CCc3ccc(C)cc31)CC2
InChIInChI=1S/C20H20O3/c1-13-3-4-14-7-9-20(17(14)11-13)10-8-15-5-6-16(12-18(15)20)23-19(21)22-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyPGWZXSCNVYXTMU-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.32
Rot. Bonds1

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

methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate (PubChem CID 58999397) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate.

Molecular Properties

Compound Namemethyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate
PubChem CID58999397
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Namemethyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C1(CCc3ccc(C)cc31)CC2
InChIInChI=1S/C20H20O3/c1-13-3-4-14-7-9-20(17(14)11-13)10-8-15-5-6-16(12-18(15)20)23-19(21)22-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyPGWZXSCNVYXTMU-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate?
The IUPAC name of methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate (CID 58999397) is methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate.
What is the SMILES notation for methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate?
The canonical SMILES for methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate is COC(=O)Oc1ccc2c(c1)C1(CCc3ccc(C)cc31)CC2.
What is the InChIKey of methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate?
The InChIKey is PGWZXSCNVYXTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-13-3-4-14-7-9-20(17(14)11-13)10-8-15-5-6-16(12-18(15)20)23-19(21)22-2/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate?
methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate has a molecular weight of 308.38 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate is sourced from PubChem (CID 58999397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).