2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol

C64H90O13 — CID 158052260

IUPAC2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol
SMILESCCC1CCCC2(CCCC(CO)O2)O1.OC1CC(CCOCc2ccccc2)OC2(C1)CC(O)CC(CCOCc1ccccc1)O2.c1ccc(COCC2CCCC3(CCCC(COCc4ccccc4)O3)O2)cc1
InChIInChI=1S/C27H36O6.C25H32O4.C12H22O3/c28-23-15-25(11-13-30-19-21-7-3-1-4-8-21)32-27(17-23)18-24(29)16-26(33-27)12-14-31-20-22-9-5-2-6-10-22;1-3-9-21(10-4-1)17-26-19-23-13-7-15-25(28-23)16-8-14-24(29-25)20-27-18-22-11-5-2-6-12-22;1-2-10-5-3-7-12(14-10)8-4-6-11(9-13)15-12/h1-10,23-26,28-29H,11-20H2;1-6,9-12,23-24H,7-8,13-20H2;10-11,13H,2-9H2,1H3
InChIKeyFJPVDPPQHVWBQR-UHFFFAOYSA-N
MW1067.41 g/mol
LogP11.45
Rot. Bonds20

About 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol

2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol (PubChem CID 158052260) has the molecular formula C64H90O13 and a molecular weight of 1067.41 g/mol. Its IUPAC name is 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol.

Molecular Properties

Compound Name2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol
PubChem CID158052260
Molecular FormulaC64H90O13
Molecular Weight1067.41 g/mol
Exact Mass1066.64
IUPAC Name2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol
SMILESCCC1CCCC2(CCCC(CO)O2)O1.OC1CC(CCOCc2ccccc2)OC2(C1)CC(O)CC(CCOCc1ccccc1)O2.c1ccc(COCC2CCCC3(CCCC(COCc4ccccc4)O3)O2)cc1
InChIInChI=1S/C27H36O6.C25H32O4.C12H22O3/c28-23-15-25(11-13-30-19-21-7-3-1-4-8-21)32-27(17-23)18-24(29)16-26(33-27)12-14-31-20-22-9-5-2-6-10-22;1-3-9-21(10-4-1)17-26-19-23-13-7-15-25(28-23)16-8-14-24(29-25)20-27-18-22-11-5-2-6-12-22;1-2-10-5-3-7-12(14-10)8-4-6-11(9-13)15-12/h1-10,23-26,28-29H,11-20H2;1-6,9-12,23-24H,7-8,13-20H2;10-11,13H,2-9H2,1H3
InChIKeyFJPVDPPQHVWBQR-UHFFFAOYSA-N
XLogP11.45
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.41
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol with MolForge

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Related Compounds

2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
(6S)-2-ethyl-6-(phenylmethoxymethyl)oxane
CID 139257658
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol
CID 135033374
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
[(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 11039237
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077
[(7R,8R)-7-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 25130205
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
2-(2-phenylmethoxyethyl)oxolane;propane-2,2-diol
CID 156747530
(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol
CID 135033476

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol?
The IUPAC name of 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol (CID 158052260) is 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol.
What is the SMILES notation for 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol?
The canonical SMILES for 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol is CCC1CCCC2(CCCC(CO)O2)O1.OC1CC(CCOCc2ccccc2)OC2(C1)CC(O)CC(CCOCc1ccccc1)O2.c1ccc(COCC2CCCC3(CCCC(COCc4ccccc4)O3)O2)cc1.
What is the InChIKey of 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol?
The InChIKey is FJPVDPPQHVWBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6.C25H32O4.C12H22O3/c28-23-15-25(11-13-30-19-21-7-3-1-4-8-21)32-27(17-23)18-24(29)16-26(33-27)12-14-31-20-22-9-5-2-6-10-22;1-3-9-21(10-4-1)17-26-19-23-13-7-15-25(28-23)16-8-14-24(29-25)20-27-18-22-11-5-2-6-12-22;1-2-10-5-3-7-12(14-10)8-4-6-11(9-13)15-12/h1-10,23-26,28-29H,11-20H2;1-6,9-12,23-24H,7-8,13-20H2;10-11,13H,2-9H2,1H3.
What are the key properties of 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol?
2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol has a molecular weight of 1067.41 g/mol, XLogP of 11.45, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol is sourced from PubChem (CID 158052260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).