1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane

C26H50O2 — CID 68925708

IUPAC1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
SMILESCCOC(C)OCC.C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C20H36.C6H14O2/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;1-4-7-6(3)8-5-2/h14-18H,6-13H2,1-5H3;6H,4-5H2,1-3H3/t14-,15-,16+,17+,18-,20+;/m1./s1
InChIKeyVHKDNPLMZLMVCH-GTHBOGNNSA-N
MW394.68 g/mol
LogP7.71
Rot. Bonds4

About 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane

1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane (PubChem CID 68925708) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane.

Molecular Properties

Compound Name1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
PubChem CID68925708
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
SMILESCCOC(C)OCC.C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C20H36.C6H14O2/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;1-4-7-6(3)8-5-2/h14-18H,6-13H2,1-5H3;6H,4-5H2,1-3H3/t14-,15-,16+,17+,18-,20+;/m1./s1
InChIKeyVHKDNPLMZLMVCH-GTHBOGNNSA-N
XLogP7.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate
CID 68845775
carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
CID 66784085
(1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane
CID 174755013
nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
CID 87857014
[(1S,3R,4R,8R,11S,12R)-4,12,15,15-tetramethyl-8-tricyclo[9.3.1.03,8]pentadecanyl]methanol
CID 66964570
(3R,4aS,5R,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 154723915
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 6429433
ethane;(1R,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979197
ethane;(2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979252
[(1S,3R,4R,8S,11S,12R)-12-(hydroxymethyl)-8,15,15-trimethyl-4-tricyclo[9.3.1.03,8]pentadecanyl]methanol
CID 66876307
(1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde
CID 87169566

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The IUPAC name of 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane (CID 68925708) is 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane.
What is the SMILES notation for 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The canonical SMILES for 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane is CCOC(C)OCC.C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.
What is the InChIKey of 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The InChIKey is VHKDNPLMZLMVCH-GTHBOGNNSA-N. The full InChI is InChI=1S/C20H36.C6H14O2/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;1-4-7-6(3)8-5-2/h14-18H,6-13H2,1-5H3;6H,4-5H2,1-3H3/t14-,15-,16+,17+,18-,20+;/m1./s1.
What are the key properties of 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane has a molecular weight of 394.68 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane is sourced from PubChem (CID 68925708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).