(1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane

C21H39BrO3 — CID 135069288

IUPAC(1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane
SMILESCCCCCC1O[C@@]2(C)CCC(Br)C(C)(C)O[C@@H]2CC[C@@]1(C)OCC
InChIInChI=1S/C21H39BrO3/c1-7-9-10-11-17-20(5,23-8-2)15-13-18-21(6,25-17)14-12-16(22)19(3,4)24-18/h16-18H,7-15H2,1-6H3/t16?,17?,18-,20-,21+/m1/s1
InChIKeyAOSAGMBIAJMHDA-PBJIVGMFSA-N
MW419.44 g/mol
LogP6.02
Rot. Bonds6

About (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane

(1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane (PubChem CID 135069288) has the molecular formula C21H39BrO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane.

Molecular Properties

Compound Name(1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane
PubChem CID135069288
Molecular FormulaC21H39BrO3
Molecular Weight419.44 g/mol
Exact Mass418.21
IUPAC Name(1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane
SMILESCCCCCC1O[C@@]2(C)CCC(Br)C(C)(C)O[C@@H]2CC[C@@]1(C)OCC
InChIInChI=1S/C21H39BrO3/c1-7-9-10-11-17-20(5,23-8-2)15-13-18-21(6,25-17)14-12-16(22)19(3,4)24-18/h16-18H,7-15H2,1-6H3/t16?,17?,18-,20-,21+/m1/s1
InChIKeyAOSAGMBIAJMHDA-PBJIVGMFSA-N
XLogP6.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 162979587
(4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 139039836
3-heptyl-2-methyloxiran-2-amine
CID 74220849
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate
CID 177386746
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
CID 85312889
2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
2-hexyl-1,1-dimethoxycyclobutane
CID 11412991
[(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 71732482

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane?
The IUPAC name of (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane (CID 135069288) is (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane.
What is the SMILES notation for (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane?
The canonical SMILES for (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane is CCCCCC1O[C@@]2(C)CCC(Br)C(C)(C)O[C@@H]2CC[C@@]1(C)OCC.
What is the InChIKey of (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane?
The InChIKey is AOSAGMBIAJMHDA-PBJIVGMFSA-N. The full InChI is InChI=1S/C21H39BrO3/c1-7-9-10-11-17-20(5,23-8-2)15-13-18-21(6,25-17)14-12-16(22)19(3,4)24-18/h16-18H,7-15H2,1-6H3/t16?,17?,18-,20-,21+/m1/s1.
What are the key properties of (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane?
(1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane has a molecular weight of 419.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane is sourced from PubChem (CID 135069288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).