CID 159242173

C29H42O8 — CID 159242173

IUPAC—
SMILESC1CC2(COC3(CCC4OC4C3)OC2)CC2OC12.C1CC2OC2CC1C1OCC2(CCC3OC3C2)CO1
InChIInChI=1S/C15H22O4.C14H20O4/c1-2-10-12(18-10)5-9(1)14-16-7-15(8-17-14)4-3-11-13(6-15)19-11;1-3-13(5-11-9(1)17-11)7-15-14(16-8-13)4-2-10-12(6-14)18-10/h9-14H,1-8H2;9-12H,1-8H2
InChIKeyKUFRUGGCRZWBEY-UHFFFAOYSA-N
MW518.65 g/mol
LogP3.48
Rot. Bonds1

About CID 159242173

CID 159242173 (PubChem CID 159242173) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol.

Molecular Properties

Compound NameCID 159242173
PubChem CID159242173
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name—
SMILESC1CC2(COC3(CCC4OC4C3)OC2)CC2OC12.C1CC2OC2CC1C1OCC2(CCC3OC3C2)CO1
InChIInChI=1S/C15H22O4.C14H20O4/c1-2-10-12(18-10)5-9(1)14-16-7-15(8-17-14)4-3-11-13(6-15)19-11;1-3-13(5-11-9(1)17-11)7-15-14(16-8-13)4-2-10-12(6-14)18-10/h9-14H,1-8H2;9-12H,1-8H2
InChIKeyKUFRUGGCRZWBEY-UHFFFAOYSA-N
XLogP3.48
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

10-ethenyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,4-dioxaspiro[5.5]undecan-9-ol
CID 59097460
2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol
CID 18182975
spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
CID 13062431
3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]-7-oxabicyclo[4.1.0]heptane
CID 20724004
5'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,2'-oxane]
CID 154980483
3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane
CID 18766961
3-cyclopropyl-7-oxabicyclo[4.1.0]heptane
CID 88535344
CID 89399770
CID 89399770
3-(3-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 19973707
bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 8,9-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl]hexadecanedioate;[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane;methane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl]-7-oxabicyclo[4.1.0]heptan-3-yl]heptanoate;2-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxane-5,3'-7-oxabicyclo[4.1.0]heptane];3-propyl-7-oxabicyclo[4.1.0]heptane
CID 159867650
3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 150634021
(1S,4S)-5-oxabicyclo[2.1.0]pentane
CID 98125749

Frequently Asked Questions

What is the IUPAC name of CID 159242173?
The IUPAC name of CID 159242173 (CID 159242173) is not available.
What is the SMILES notation for CID 159242173?
The canonical SMILES for CID 159242173 is C1CC2(COC3(CCC4OC4C3)OC2)CC2OC12.C1CC2OC2CC1C1OCC2(CCC3OC3C2)CO1.
What is the InChIKey of CID 159242173?
The InChIKey is KUFRUGGCRZWBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4.C14H20O4/c1-2-10-12(18-10)5-9(1)14-16-7-15(8-17-14)4-3-11-13(6-15)19-11;1-3-13(5-11-9(1)17-11)7-15-14(16-8-13)4-2-10-12(6-14)18-10/h9-14H,1-8H2;9-12H,1-8H2.
What are the key properties of CID 159242173?
CID 159242173 has a molecular weight of 518.65 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159242173 is sourced from PubChem (CID 159242173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).