(6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C15H26O5 — CID 134833026

IUPAC(6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC(C)CC1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H26O5/c1-8(2)7-9-10-11(18-14(3,4)17-10)12-13(16-9)20-15(5,6)19-12/h8-13H,7H2,1-6H3/t9?,10-,11?,12?,13+/m0/s1
InChIKeyFHGHYWOZHQAWJY-ZHYIQUJTSA-N
MW286.37 g/mol
LogP2.43
Rot. Bonds2

About (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 134833026) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID134833026
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC(C)CC1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H26O5/c1-8(2)7-9-10-11(18-14(3,4)17-10)12-13(16-9)20-15(5,6)19-12/h8-13H,7H2,1-6H3/t9?,10-,11?,12?,13+/m0/s1
InChIKeyFHGHYWOZHQAWJY-ZHYIQUJTSA-N
XLogP2.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl-4,6-dideoxy-2,3-O-isopropylidene-4-methylpyranoside
CID 194716
(1S,2R,6R,8R,9S)-8-(4-dodecoxybutoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 71716393
(1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 71719434
(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 71719435
(1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 71720667
Methyl-6-deoxy-2,3-isopropylidene-4-methylene lyxo-pyranoside
CID 194715
(2S,3R,4S,5S)-2-methoxy-4-methyl-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxolan-3-ol
CID 102174381
(6S,9R)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135013508
(4R,7S)-4-methoxy-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 135036297
(6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135037919
(3'aR,4R)-2,2,2',2',7'-pentamethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 135038417
(3'aR,4R,7'S,7'aS)-2,2,2',2',7'-pentamethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 135038732

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 134833026) is (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC(C)CC1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@@H]12.
What is the InChIKey of (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is FHGHYWOZHQAWJY-ZHYIQUJTSA-N. The full InChI is InChI=1S/C15H26O5/c1-8(2)7-9-10-11(18-14(3,4)17-10)12-13(16-9)20-15(5,6)19-12/h8-13H,7H2,1-6H3/t9?,10-,11?,12?,13+/m0/s1.
What are the key properties of (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 286.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 134833026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).