6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol

C33H48O6 — CID 101019916

IUPAC6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OCCCCCCO)cc3O2)Oc2cc(OCCCCCCO)ccc21
InChIInChI=1S/C33H48O6/c1-31(2)23-33(38-29-21-25(13-15-27(29)31)36-19-11-7-5-9-17-34)24-32(3,4)28-16-14-26(22-30(28)39-33)37-20-12-8-6-10-18-35/h13-16,21-22,34-35H,5-12,17-20,23-24H2,1-4H3
InChIKeyRRSDDNNVCNMTEJ-UHFFFAOYSA-N
MW540.74 g/mol
LogP7.07
Rot. Bonds14

About 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol

6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol (PubChem CID 101019916) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol.

Molecular Properties

Compound Name6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol
PubChem CID101019916
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OCCCCCCO)cc3O2)Oc2cc(OCCCCCCO)ccc21
InChIInChI=1S/C33H48O6/c1-31(2)23-33(38-29-21-25(13-15-27(29)31)36-19-11-7-5-9-17-34)24-32(3,4)28-16-14-26(22-30(28)39-33)37-20-12-8-6-10-18-35/h13-16,21-22,34-35H,5-12,17-20,23-24H2,1-4H3
InChIKeyRRSDDNNVCNMTEJ-UHFFFAOYSA-N
XLogP7.07
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol?
The IUPAC name of 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol (CID 101019916) is 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol.
What is the SMILES notation for 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol?
The canonical SMILES for 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol is CC1(C)CC2(CC(C)(C)c3ccc(OCCCCCCO)cc3O2)Oc2cc(OCCCCCCO)ccc21.
What is the InChIKey of 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol?
The InChIKey is RRSDDNNVCNMTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O6/c1-31(2)23-33(38-29-21-25(13-15-27(29)31)36-19-11-7-5-9-17-34)24-32(3,4)28-16-14-26(22-30(28)39-33)37-20-12-8-6-10-18-35/h13-16,21-22,34-35H,5-12,17-20,23-24H2,1-4H3.
What are the key properties of 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol?
6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol has a molecular weight of 540.74 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7'-(6-hydroxyhexoxy)-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7-yl]oxy]hexan-1-ol is sourced from PubChem (CID 101019916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).