(2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol

C26H34O6 — CID 59843625

IUPAC(2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol
SMILESCc1cc2c(cc1O)C(C)(C)CC1(CC(C)(C)c3cc(OC[C@@H](O)CO)c(C)cc3O1)O2
InChIInChI=1S/C26H34O6/c1-15-7-22-18(9-20(15)29)24(3,4)13-26(31-22)14-25(5,6)19-10-21(30-12-17(28)11-27)16(2)8-23(19)32-26/h7-10,17,27-29H,11-14H2,1-6H3/t17-,26?/m0/s1
InChIKeyZLWAYLPYOFCQHU-WFFHQLTOSA-N
MW442.55 g/mol
LogP4.26
Rot. Bonds4

About (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol

(2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol (PubChem CID 59843625) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol
PubChem CID59843625
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol
SMILESCc1cc2c(cc1O)C(C)(C)CC1(CC(C)(C)c3cc(OC[C@@H](O)CO)c(C)cc3O1)O2
InChIInChI=1S/C26H34O6/c1-15-7-22-18(9-20(15)29)24(3,4)13-26(31-22)14-25(5,6)19-10-21(30-12-17(28)11-27)16(2)8-23(19)32-26/h7-10,17,27-29H,11-14H2,1-6H3/t17-,26?/m0/s1
InChIKeyZLWAYLPYOFCQHU-WFFHQLTOSA-N
XLogP4.26
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol (CID 59843625) is (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol is Cc1cc2c(cc1O)C(C)(C)CC1(CC(C)(C)c3cc(OC[C@@H](O)CO)c(C)cc3O1)O2.
What is the InChIKey of (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol?
The InChIKey is ZLWAYLPYOFCQHU-WFFHQLTOSA-N. The full InChI is InChI=1S/C26H34O6/c1-15-7-22-18(9-20(15)29)24(3,4)13-26(31-22)14-25(5,6)19-10-21(30-12-17(28)11-27)16(2)8-23(19)32-26/h7-10,17,27-29H,11-14H2,1-6H3/t17-,26?/m0/s1.
What are the key properties of (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol?
(2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol has a molecular weight of 442.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol is sourced from PubChem (CID 59843625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).