1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]

C33H48O4 — CID 635699

IUPAC1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]
SMILESCCCOc1cc2c(cc1OCCC)C1(CC2(C)C)CC(C)(C)c2cc(OCCC)c(OCCC)cc21
InChIInChI=1S/C33H48O4/c1-9-13-34-27-17-23-25(19-29(27)36-15-11-3)33(21-31(23,5)6)22-32(7,8)24-18-28(35-14-10-2)30(20-26(24)33)37-16-12-4/h17-20H,9-16,21-22H2,1-8H3
InChIKeyXFCRUFLAYQTRRX-UHFFFAOYSA-N
MW508.74 g/mol
LogP8.49
Rot. Bonds12

About 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]

1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene] (PubChem CID 635699) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene].

Molecular Properties

Compound Name1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]
PubChem CID635699
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]
SMILESCCCOc1cc2c(cc1OCCC)C1(CC2(C)C)CC(C)(C)c2cc(OCCC)c(OCCC)cc21
InChIInChI=1S/C33H48O4/c1-9-13-34-27-17-23-25(19-29(27)36-15-11-3)33(21-31(23,5)6)22-32(7,8)24-18-28(35-14-10-2)30(20-26(24)33)37-16-12-4/h17-20H,9-16,21-22H2,1-8H3
InChIKeyXFCRUFLAYQTRRX-UHFFFAOYSA-N
XLogP8.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]?
The IUPAC name of 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene] (CID 635699) is 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene].
What is the SMILES notation for 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]?
The canonical SMILES for 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene] is CCCOc1cc2c(cc1OCCC)C1(CC2(C)C)CC(C)(C)c2cc(OCCC)c(OCCC)cc21.
What is the InChIKey of 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]?
The InChIKey is XFCRUFLAYQTRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4/c1-9-13-34-27-17-23-25(19-29(27)36-15-11-3)33(21-31(23,5)6)22-32(7,8)24-18-28(35-14-10-2)30(20-26(24)33)37-16-12-4/h17-20H,9-16,21-22H2,1-8H3.
What are the key properties of 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene]?
1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene] has a molecular weight of 508.74 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1'-tetramethyl-5,5',6,6'-tetrapropoxy-3,3'-spirobi[2H-indene] is sourced from PubChem (CID 635699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).