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

C37H56O4 — CID 19356780

IUPAC1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol
SMILESCCCCCCCCOc1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(OCCCCCCCC)c(O)cc21
InChIInChI=1S/C37H56O4/c1-7-9-11-13-15-17-19-40-33-23-27-29(21-31(33)38)37(25-35(27,3)4)26-36(5,6)28-24-34(32(39)22-30(28)37)41-20-18-16-14-12-10-8-2/h21-24,38-39H,7-20,25-26H2,1-6H3
InChIKeyAYTXABKCVZXFQD-UHFFFAOYSA-N
MW564.85 g/mol
LogP10.23
Rot. Bonds16

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

1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol (PubChem CID 19356780) has the molecular formula C37H56O4 and a molecular weight of 564.85 g/mol. Its IUPAC name is 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol.

Molecular Properties

Compound Name1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol
PubChem CID19356780
Molecular FormulaC37H56O4
Molecular Weight564.85 g/mol
Exact Mass564.42
IUPAC Name1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol
SMILESCCCCCCCCOc1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(OCCCCCCCC)c(O)cc21
InChIInChI=1S/C37H56O4/c1-7-9-11-13-15-17-19-40-33-23-27-29(21-31(33)38)37(25-35(27,3)4)26-36(5,6)28-24-34(32(39)22-30(28)37)41-20-18-16-14-12-10-8-2/h21-24,38-39H,7-20,25-26H2,1-6H3
InChIKeyAYTXABKCVZXFQD-UHFFFAOYSA-N
XLogP10.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
CID 139711635
6,6'-bis[1-(2-ethoxyethoxy)ethoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
CID 69054747
3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
3-(3-hydroxyphenyl)-1,1,3-trimethyl-6-propoxy-2H-inden-5-ol
CID 139711668
5,14,23-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene-6,15,24-triol
CID 102447981
CID 102285591
CID 102285591
7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol
CID 177400113
6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol
CID 102047434
4-nonoxybenzene-1,3-diol
CID 66563301
1',1',3,3-tetramethyl-6,6'-bis(phosphanyl)-1,3'-spirobi[2H-indene]-5,5'-diol
CID 145489348
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-methyl-2-tetradecoxyphenol
CID 19014152

Frequently Asked Questions

What is the IUPAC name of 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol?
The IUPAC name of 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol (CID 19356780) is 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol.
What is the SMILES notation for 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol?
The canonical SMILES for 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol is CCCCCCCCOc1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(OCCCCCCCC)c(O)cc21.
What is the InChIKey of 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol?
The InChIKey is AYTXABKCVZXFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O4/c1-7-9-11-13-15-17-19-40-33-23-27-29(21-31(33)38)37(25-35(27,3)4)26-36(5,6)28-24-34(32(39)22-30(28)37)41-20-18-16-14-12-10-8-2/h21-24,38-39H,7-20,25-26H2,1-6H3.
What are the key properties of 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol?
1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol has a molecular weight of 564.85 g/mol, XLogP of 10.23, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol is sourced from PubChem (CID 19356780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).